WebMO Job Summary

395826: C3H5(-1) allyl anion C2v, Natural Bond Orbitals - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)
Method B3LYP
Stoichiometry C3H5(1-)
Symmetry C2V
Basis 6-311+G(2d,p)
RB3LYP Energy -117.31694097 Hartree
Dipole Moment 0.6907 Debye
Server class (397399)
CPU time 78.3 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 60.6264094 2.02227933966
b 9.6637297 0.32234732536
c 8.3351270 0.27802990961

Partial Charges

Atom Symbol Charge
1 C -0.644678  
2 C 0.235634  
3 C -0.644678  
4 H 0.015425  
5 H 0.012760  
6 H -0.002650  
7 H 0.012760  
8 H 0.015425  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 A1 2 - -9.96475
2 B2 2 - -9.92446
3 A1 2 - -9.92446
4 A1 2 - -0.55681
5 B2 2 - -0.44376
6 A1 2 - -0.33183
7 A1 2 - -0.25092
8 B2 2 - -0.21106
9 B2 2 - -0.1663
10 A1 2 - -0.13472
11 B1 2 - -0.08333
12 A2 2 - 0.05449
13 A1 0 - 0.1561
14 B2 0 - 0.16449
15 A1 0 - 0.17495
16 B1 0 - 0.1913
17 A1 0 - 0.19834
18 B2 0 - 0.19868
19 B1 0 - 0.23987
20 A2 0 - 0.24015
21 A1 0 - 0.25174
22 B2 0 - 0.26418
23 A1 0 - 0.28674
24 B2 0 - 0.3019
25 B1 0 - 0.30619
26 A1 0 - 0.33987
27 B2 0 - 0.3618
28 A1 0 - 0.3733
29 B2 0 - 0.40674
30 A1 0 - 0.41622
31 A1 0 - 0.49162
32 B2 0 - 0.5379
33 A1 0 - 0.58055
34 B2 0 - 0.62423
35 A1 0 - 0.67559
36 B2 0 - 0.71061
37 A1 0 - 0.72253
38 B1 0 - 0.72991
39 B1 0 - 0.75096
40 A2 0 - 0.76517
41 A1 0 - 0.78266
42 B1 0 - 0.82551
43 B2 0 - 0.83182
44 A2 0 - 0.84769
45 A1 0 - 0.87424
46 B2 0 - 0.88747
47 A1 0 - 0.9324
48 B2 0 - 0.96091
49 A1 0 - 0.97283
50 A2 0 - 0.99436
51 A1 0 - 1.00443
52 B2 0 - 1.02066
53 B1 0 - 1.0275
54 A1 0 - 1.12814
55 B2 0 - 1.24247
56 A1 0 - 1.28356
57 B2 0 - 1.30695
58 B1 0 - 1.35448
59 A2 0 - 1.47534
60 A1 0 - 1.49728
61 A1 0 - 1.53226
62 B2 0 - 1.56214
63 B2 0 - 1.59697
64 A1 0 - 1.71664
65 B1 0 - 1.86824
66 B1 0 - 1.93162
67 A2 0 - 1.93757
68 B2 0 - 2.00585
69 A2 0 - 2.10955
70 A1 0 - 2.13788
71 B1 0 - 2.30295
72 B2 0 - 2.33462
73 A1 0 - 2.35263
74 A1 0 - 2.40307
75 B2 0 - 2.42925
76 B2 0 - 2.58152
77 A1 0 - 2.61717
78 B2 0 - 2.69002
79 A1 0 - 2.73735
80 A1 0 - 2.9052
81 B1 0 - 2.9246
82 A1 0 - 3.00386
83 B2 0 - 3.01926
84 A2 0 - 3.0884
85 B2 0 - 3.09825
86 B1 0 - 3.11209
87 A1 0 - 3.14925
88 A1 0 - 3.32352
89 A2 0 - 3.3729
90 B2 0 - 3.37667
91 B1 0 - 3.41599
92 B2 0 - 3.4511
93 B1 0 - 3.54377
94 A2 0 - 3.54442
95 A1 0 - 3.56975
96 A1 0 - 3.61841
97 B2 0 - 3.66106
98 A1 0 - 3.76997
99 B1 0 - 3.78694
100 B2 0 - 3.82883
101 A2 0 - 3.86419
102 B2 0 - 3.99011
103 A1 0 - 4.01769
104 A1 0 - 4.04591
105 B2 0 - 4.35992
106 A1 0 - 4.37327
107 A1 0 - 4.80561
108 B2 0 - 5.09434
109 A1 0 - 24.04708
110 B2 0 - 24.16847
111 A1 0 - 24.28363
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.77465  
2 C -0.21957  
3 C -0.77465  
4 H 0.15969  
5 H 0.15263  
6 H 0.14421  
7 H 0.15263  
8 H 0.15969  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999288658 - -9.793149625
2 C1 Val(2S) 1.024109595 - 0.013949150
3 C1 Ryd(4S) 0.001560185 - 0.869917571
4 C1 Ryd(3S) 0.000100620 - 0.729006724
5 C1 Ryd(5S) 0.000003752 - 23.087461472
6 C1 Val(2p) 1.470010210 - 0.086388316
7 C1 Ryd(3p) 0.030615518 - 0.390596040
8 C1 Ryd(4p) 0.000062887 - 1.003190791
9 C1 Ryd(5p) 0.000004670 - 2.674501182
10 C1 Val(2p) 1.093378365 - 0.156013733
11 C1 Ryd(3p) 0.009504699 - 0.568181401
12 C1 Ryd(4p) 0.000469047 - 1.335558303
13 C1 Ryd(5p) 0.000076596 - 3.068880959
14 C1 Val(2p) 1.133932410 - 0.177000058
15 C1 Ryd(3p) 0.006491361 - 0.703936489
16 C1 Ryd(4p) 0.000485832 - 1.196790482
17 C1 Ryd(5p) 0.000030542 - 2.981427654
18 C1 Ryd(3d) 0.000140107 - 1.778463261
19 C1 Ryd(4d) 0.000052759 - 2.936437246
20 C1 Ryd(3d) 0.000322214 - 1.625545224
21 C1 Ryd(4d) 0.000134942 - 2.830904305
22 C1 Ryd(3d) 0.001309768 - 2.154754381
23 C1 Ryd(4d) 0.000152990 - 3.237383272
24 C1 Ryd(3d) 0.001268517 - 2.101259344
25 C1 Ryd(4d) 0.000078133 - 3.192796065
26 C1 Ryd(3d) 0.000868360 - 2.057043083
27 C1 Ryd(4d) 0.000197289 - 3.196301250
28 C2 Cor(1S) 1.999236424 - -9.818423015
29 C2 Val(2S) 0.960617996 - 0.029170535
30 C2 Ryd(3S) 0.003544645 - 0.910865095
31 C2 Ryd(4S) 0.000185375 - 1.181284190
32 C2 Ryd(5S) 0.000000212 - 22.540539996
33 C2 Val(2p) 0.991844644 - 0.116367267
34 C2 Ryd(4p) 0.001208819 - 0.746393947
35 C2 Ryd(3p) 0.000563201 - 0.506468856
36 C2 Ryd(5p) 0.000021715 - 2.842005164
37 C2 Val(2p) 1.111690634 - 0.152662904
38 C2 Ryd(4p) 0.005353146 - 0.988570610
39 C2 Ryd(3p) 0.000130967 - 0.619307489
40 C2 Ryd(5p) 0.000131383 - 3.511898033
41 C2 Val(2p) 1.132690941 - 0.167560573
42 C2 Ryd(4p) 0.005911577 - 1.099528661
43 C2 Ryd(3p) 0.000519528 - 0.581512962
44 C2 Ryd(5p) 0.000072245 - 3.380892502
45 C2 Ryd(4d) 0.002055793 - 2.921589094
46 C2 Ryd(3d) 0.000000006 - 1.988538594
47 C2 Ryd(4d) 0.000105342 - 2.750233625
48 C2 Ryd(3d) 0.000000191 - 1.839692015
49 C2 Ryd(4d) 0.000616755 - 3.219202684
50 C2 Ryd(3d) 0.000528172 - 2.325584225
51 C2 Ryd(4d) 0.000228766 - 3.340345223
52 C2 Ryd(3d) 0.000922960 - 2.425583765
53 C2 Ryd(4d) 0.000573022 - 3.233940930
54 C2 Ryd(3d) 0.000818363 - 2.215113139
55 C3 Cor(1S) 1.999288658 - -9.793149625
56 C3 Val(2S) 1.024109595 - 0.013949150
57 C3 Ryd(4S) 0.001560185 - 0.869917570
58 C3 Ryd(3S) 0.000100620 - 0.729006712
59 C3 Ryd(5S) 0.000003752 - 23.087461484
60 C3 Val(2p) 1.470010210 - 0.086388316
61 C3 Ryd(3p) 0.030615518 - 0.390596040
62 C3 Ryd(4p) 0.000062887 - 1.003190791
63 C3 Ryd(5p) 0.000004670 - 2.674501182
64 C3 Val(2p) 1.093378365 - 0.156013733
65 C3 Ryd(3p) 0.009504699 - 0.568181401
66 C3 Ryd(4p) 0.000469047 - 1.335558303
67 C3 Ryd(5p) 0.000076596 - 3.068880959
68 C3 Val(2p) 1.133932410 - 0.177000058
69 C3 Ryd(3p) 0.006491361 - 0.703936489
70 C3 Ryd(4p) 0.000485832 - 1.196790482
71 C3 Ryd(5p) 0.000030542 - 2.981427654
72 C3 Ryd(3d) 0.000140107 - 1.778463262
73 C3 Ryd(4d) 0.000052759 - 2.936437246
74 C3 Ryd(3d) 0.000322214 - 1.625545224
75 C3 Ryd(4d) 0.000134942 - 2.830904305
76 C3 Ryd(3d) 0.001309768 - 2.154754381
77 C3 Ryd(4d) 0.000152990 - 3.237383272
78 C3 Ryd(3d) 0.001268517 - 2.101259344
79 C3 Ryd(4d) 0.000078133 - 3.192796065
80 C3 Ryd(3d) 0.000868360 - 2.057043083
81 C3 Ryd(4d) 0.000197289 - 3.196301250
82 H4 Val(1S) 0.838731782 - 0.242015317
83 H4 Ryd(2S) 0.000681941 - 0.730423758
84 H4 Ryd(3S) 0.000214527 - 2.407766045
85 H4 Ryd(2p) 0.000252594 - 2.022678818
86 H4 Ryd(2p) 0.000204345 - 2.873653481
87 H4 Ryd(2p) 0.000220133 - 2.673539549
88 H5 Val(1S) 0.844377891 - 0.242238879
89 H5 Ryd(2S) 0.001997558 - 0.847461135
90 H5 Ryd(3S) 0.000131223 - 2.276290901
91 H5 Ryd(2p) 0.000407337 - 2.034410559
92 H5 Ryd(2p) 0.000061949 - 2.506490873
93 H5 Ryd(2p) 0.000389220 - 2.995701395
94 H6 Val(1S) 0.851408534 - 0.225140086
95 H6 Ryd(2S) 0.003654974 - 0.570442530
96 H6 Ryd(3S) 0.000069303 - 2.494203379
97 H6 Ryd(2p) 0.000193813 - 2.045282521
98 H6 Ryd(2p) 0.000143692 - 2.637425417
99 H6 Ryd(2p) 0.000315807 - 3.020846100
100 H7 Val(1S) 0.844377891 - 0.242238879
101 H7 Ryd(2S) 0.001997558 - 0.847461135
102 H7 Ryd(3S) 0.000131223 - 2.276290901
103 H7 Ryd(2p) 0.000407337 - 2.034410559
104 H7 Ryd(2p) 0.000061949 - 2.506490873
105 H7 Ryd(2p) 0.000389220 - 2.995701395
106 H8 Val(1S) 0.838731782 - 0.242015317
107 H8 Ryd(2S) 0.000681941 - 0.730423758
108 H8 Ryd(3S) 0.000214527 - 2.407766045
109 H8 Ryd(2p) 0.000252594 - 2.022678818
110 H8 Ryd(2p) 0.000204345 - 2.873653481
111 H8 Ryd(2p) 0.000220133 - 2.673539549

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(39.64%)p1.52(60.19%)d0.00(0.18%) 0.964042550 - 0.174591634
2 BD(1)C2(C1) 2s(38.73%)p1.58(61.20%)d0.00(0.07%) 1.036858655 - 0.128602100
3 BD(2)C1(C2) 1s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.485612361 - 0.080806578
4 BD(2)C2(C1) 2s(0.00%)p1.00(99.89%)d0.00(0.11%) 0.992726717 - 0.115780594
5 BD(1)C1(H7) 1s(30.12%)p2.32(69.81%)d0.00(0.07%) 1.151957978 - 0.103786394
6 BD(1)H7(C1) 7s(99.96%)p0.00(0.04%) 0.844721359 - 0.245691214
7 BD(1)C1(H8) 1s(30.23%)p2.31(69.69%)d0.00(0.08%) 1.151847342 - 0.107780117
8 BD(1)H8(C1) 8s(99.96%)p0.00(0.04%) 0.839059204 - 0.243903378
9 BD(1)C2(C3) 2s(38.73%)p1.58(61.20%)d0.00(0.07%) 1.036858655 - 0.128602100
10 BD(1)C3(C2) 3s(39.64%)p1.52(60.19%)d0.00(0.18%) 0.964042550 - 0.174591634
11 BD(1)C2(H6) 2s(22.68%)p3.41(77.24%)d0.00(0.08%) 1.137979934 - 0.111114054
12 BD(1)H6(C2) 6s(99.97%)p0.00(0.03%) 0.851669665 - 0.228051942
13 BD(1)C3(H4) 3s(30.23%)p2.31(69.69%)d0.00(0.08%) 1.151847342 - 0.107780117
14 BD(1)H4(C3) 4s(99.96%)p0.00(0.04%) 0.839059204 - 0.243903378
15 BD(1)C3(H5) 3s(30.12%)p2.32(69.81%)d0.00(0.07%) 1.151957978 - 0.103786394
16 BD(1)H5(C3) 5s(99.96%)p0.00(0.04%) 0.844721359 - 0.245691214
17 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999290507 - -9.793495601
18 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999237082 - -9.818689278
19 CR(1)C3 s(100.00%)p0.00(0.00%) 1.999290507 - -9.793495601
20 LP(1)C3 s(0.00%)p1.00(99.97%)d0.00(0.03%) 1.487377061 - 0.078903047
21 RY*(1)C1 s(0.00%)p1.00(98.43%)d0.02(1.57%) 0.015730946 - 0.391852221
22 RY*(2)C1 s(5.88%)p15.39(90.54%)d0.61(3.57%) 0.004717144 - 0.955135642
23 RY*(3)C1 s(41.81%)p1.25(52.28%)d0.14(5.91%) 0.001020214 - 1.407372224
24 RY*(4)C1 s(5.80%)p10.01(58.04%)d6.23(36.16%) 0.000201368 - 1.302999504
25 RY*(5)C1 s(33.40%)p0.59(19.58%)d1.41(47.02%) 0.000136590 - 1.258386498
26 RY*(6)C1 s(9.58%)p6.16(58.98%)d3.28(31.45%) 0.000076691 - 2.105468880
27 RY*(7)C1 s(94.09%)p0.03(2.85%)d0.03(3.06%) 0.000000086 - 22.041046724
28 RY*(8)C1 s(7.69%)p7.81(60.07%)d4.19(32.24%) 0.000006073 - 2.029908843
29 RY*(9)C1 s(4.60%)p20.30(93.33%)d0.45(2.07%) 0.000002124 - 3.042720926
30 RY*(10)C1 s(28.44%)p0.75(21.35%)d1.77(50.21%) 0.000000210 - 1.849360501
31 RY*(11)C1 s(0.00%)p1.00(100.00%) 0.000000000 - 1.027798272
32 RY*(12)C1 s(19.93%)p4.01(79.90%)d0.01(0.17%) 0.000000495 - 1.407293975
33 RY*(13)C1 s(0.00%)p1.00(0.80%)d99.99(99.20%) -0.000000000 - 1.765869084
34 RY*(14)C1 s(0.00%)p1.00(0.01%)d99.99(99.99%) -0.000000000 - 2.935081750
35 RY*(15)C1 s(0.00%)p1.00(0.26%)d99.99(99.74%) -0.000000000 - 1.623492380
36 RY*(16)C1 s(0.00%)p1.00(0.52%)d99.99(99.48%) -0.000000000 - 2.828567491
37 RY*(17)C1 s(0.00%)p1.00(100.00%) 0.000000000 - 2.672558590
38 RY*(18)C1 s(1.42%)p6.18(8.77%)d63.27(89.81%) 0.000000014 - 3.719864144
39 RY*(19)C1 s(20.52%)p0.66(13.62%)d3.21(65.85%) 0.000003712 - 2.021396463
40 RY*(20)C1 s(3.83%)p0.94(3.60%)d24.19(92.57%) 0.000000102 - 3.247979861
41 RY*(21)C1 s(2.32%)p1.32(3.05%)d40.76(94.63%) 0.000002840 - 2.002393743
42 RY*(22)C1 s(20.71%)p1.66(34.33%)d2.17(44.96%) 0.000000682 - 2.050521295
43 RY*(1)C2 s(2.00%)p44.41(88.69%)d4.66(9.31%) 0.006804473 - 1.251417630
44 RY*(2)C2 s(0.00%)p1.00(95.12%)d0.05(4.88%) 0.004064371 - 1.399212492
45 RY*(3)C2 s(0.00%)p1.00(0.10%)d99.99(99.90%) 0.003072994 - 2.915019316
46 RY*(4)C2 s(78.51%)p0.14(10.70%)d0.14(10.79%) 0.001179316 - 1.179326628
47 RY*(5)C2 s(0.00%)p1.00(25.88%)d2.86(74.12%) 0.000613102 - 2.046330661
48 RY*(6)C2 s(60.73%)p0.06(3.44%)d0.59(35.83%) 0.000110121 - 1.343903733
49 RY*(7)C2 s(0.00%)p1.00(13.83%)d6.23(86.17%) 0.000053940 - 3.279983076
50 RY*(8)C2 s(0.00%)p1.00(72.79%)d0.37(27.21%) -0.000000000 - 1.089306799
51 RY*(9)C2 s(0.00%)p1.00(92.43%)d0.08(7.57%) 0.000000000 - 2.839393790
52 RY*(10)C2 s(0.00%)p1.00(100.00%)d0.00(0.00%) -0.000000000 - 0.750861675
53 RY*(11)C2 s(14.85%)p5.73(85.10%)d0.00(0.05%) 0.000000850 - 0.628806883
54 RY*(12)C2 s(0.67%)p99.99(99.15%)d0.27(0.18%) 0.000001208 - 3.375521666
55 RY*(13)C2 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 - 0.505594748
56 RY*(14)C2 s(0.00%)p0.00(0.00%)d1.00(100.00%) -0.000000000 - 1.992231233
57 RY*(15)C2 s(0.00%)p1.00(0.01%)d99.99(99.99%) 0.000000000 - 2.750121115
58 RY*(16)C2 s(0.00%)p0.00(0.00%)d1.00(100.00%) 0.000000000 - 1.839705514
59 RY*(17)C2 s(0.00%)p1.00(100.00%) 0.000000000 - 2.841974367
60 RY*(18)C2 s(99.98%)p0.00(0.00%)d0.00(0.02%) 0.000000001 - 22.636969971
61 RY*(19)C2 s(3.32%)p0.92(3.06%)d28.15(93.61%) 0.000000831 - 3.301521731
62 RY*(20)C2 s(31.74%)p0.14(4.56%)d2.01(63.71%) 0.000005616 - 2.023461775
63 RY*(21)C2 s(4.72%)p1.04(4.93%)d19.15(90.35%) 0.000001161 - 2.921759559
64 RY*(22)C2 s(3.33%)p0.21(0.68%)d28.80(95.98%) 0.000003794 - 2.238595134
65 RY*(1)C3 s(0.00%)p1.00(98.43%)d0.02(1.57%) 0.013966247 - 0.393755752
66 RY*(2)C3 s(5.88%)p15.39(90.54%)d0.61(3.57%) 0.004717144 - 0.955135642
67 RY*(3)C3 s(41.81%)p1.25(52.28%)d0.14(5.91%) 0.001020214 - 1.407372223
68 RY*(4)C3 s(5.80%)p10.01(58.04%)d6.23(36.16%) 0.000201368 - 1.302999500
69 RY*(5)C3 s(33.40%)p0.59(19.58%)d1.41(47.02%) 0.000136590 - 1.258386487
70 RY*(6)C3 s(9.58%)p6.16(58.98%)d3.28(31.45%) 0.000076691 - 2.105468894
71 RY*(7)C3 s(93.85%)p0.03(3.03%)d0.03(3.12%) 0.000000030 - 21.599485948
72 RY*(8)C3 s(60.59%)p0.58(35.34%)d0.07(4.07%) 0.000000374 - 1.105363896
73 RY*(9)C3 s(3.93%)p23.55(92.59%)d0.89(3.48%) 0.000001825 - 3.052983183
74 RY*(10)C3 s(0.00%)p1.00(100.00%)d0.00(0.00%) -0.000000000 - 1.027917421
75 RY*(11)C3 s(22.57%)p3.31(74.79%)d0.12(2.64%) 0.000000085 - 1.103316864
76 RY*(12)C3 s(3.89%)p24.52(95.45%)d0.17(0.66%) 0.000001284 - 2.234129758
77 RY*(13)C3 s(0.00%)p1.00(0.79%)d99.99(99.21%) 0.000000000 - 1.767416049
78 RY*(14)C3 s(0.00%)p1.00(0.01%)d99.99(99.99%) 0.000000000 - 2.934798294
79 RY*(15)C3 s(0.00%)p1.00(0.27%)d99.99(99.73%) 0.000000000 - 1.622450493
80 RY*(16)C3 s(0.00%)p1.00(0.53%)d99.99(99.47%) -0.000000000 - 2.828152127
81 RY*(17)C3 s(0.00%)p1.00(100.00%)d0.00(0.00%) -0.000000000 - 2.672633182
82 RY*(18)C3 s(1.82%)p2.14(3.89%)d51.81(94.29%) 0.000000175 - 3.881371993
83 RY*(19)C3 s(4.53%)p1.38(6.23%)d19.72(89.25%) 0.000008153 - 2.179350556
84 RY*(20)C3 s(1.70%)p0.77(1.31%)d56.91(96.98%) 0.000000319 - 3.231251122
85 RY*(21)C3 s(3.01%)p0.53(1.59%)d31.71(95.40%) 0.000003589 - 2.032220328
86 RY*(22)C3 s(7.65%)p0.87(6.68%)d11.20(85.67%) 0.000000505 - 2.993012829
87 RY*(1)H4 s(97.16%)p0.03(2.84%) 0.000701263 - 0.809218550
88 RY*(2)H4 s(0.00%)p1.00(100.00%) 0.000252594 - 2.022678818
89 RY*(3)H4 s(92.83%)p0.08(7.17%) 0.000227958 - 2.393511626
90 RY*(4)H4 s(7.38%)p12.55(92.62%) 0.000046753 - 2.590482370
91 RY*(5)H4 s(2.67%)p36.46(97.33%) 0.000017551 - 2.890282227
92 RY*(1)H5 s(99.71%)p0.00(0.29%) 0.002013397 - 0.843968016
93 RY*(2)H5 s(0.00%)p1.00(100.00%) 0.000407337 - 2.034410559
94 RY*(3)H5 s(87.53%)p0.14(12.47%) 0.000144357 - 2.313292127
95 RY*(4)H5 s(11.60%)p7.62(88.40%) 0.000044038 - 2.529723202
96 RY*(5)H5 s(1.21%)p81.95(98.79%) 0.000034690 - 2.935508625
97 RY*(1)H6 s(99.94%)p0.00(0.06%) 0.003672241 - 0.575652507
98 RY*(2)H6 s(0.00%)p1.00(100.00%) 0.000193813 - 2.045282521
99 RY*(3)H6 s(0.00%)p1.00(100.00%) 0.000143692 - 2.637425417
100 RY*(4)H6 s(87.28%)p0.15(12.72%) 0.000074768 - 2.533187439
101 RY*(5)H6 s(12.81%)p6.80(87.19%) 0.000031945 - 2.973740207
102 RY*(1)H7 s(99.71%)p0.00(0.29%) 0.002013397 - 0.843968016
103 RY*(2)H7 s(0.00%)p1.00(100.00%) 0.000407337 - 2.034410559
104 RY*(3)H7 s(87.53%)p0.14(12.47%) 0.000144357 - 2.313292127
105 RY*(4)H7 s(11.60%)p7.62(88.40%) 0.000044038 - 2.529723202
106 RY*(5)H7 s(1.21%)p81.95(98.79%) 0.000034690 - 2.935508625
107 RY*(1)H8 s(97.16%)p0.03(2.84%) 0.000701263 - 0.809218550
108 RY*(2)H8 s(0.00%)p1.00(100.00%) 0.000252594 - 2.022678818
109 RY*(3)H8 s(92.83%)p0.08(7.17%) 0.000227958 - 2.393511626
110 RY*(4)H8 s(7.38%)p12.55(92.62%) 0.000046753 - 2.590482370
111 RY*(5)H8 s(2.67%)p36.46(97.33%) 0.000017551 - 2.890282227

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 1, 2 1.988709696 - -0.485806526
2 BD(2)C1-C2 3, 4 1.985326651 - -0.033934601
3 BD(1)C1-H7 5, 6 1.984804650 - -0.293243453
4 BD(1)C1-H8 7, 8 1.985671659 - -0.294388251
5 BD(1)C2-C3 9, 10 1.988709696 - -0.485806526
6 BD(1)C2-H6 11, 12 1.965765302 - -0.281420501
7 BD(1)C3-H4 13, 14 1.985671659 - -0.294388251
8 BD(1)C3-H5 15, 16 1.984804650 - -0.293243453
9 CR(1)C1 17 1.999290507 - -9.793495601
10 CR(1)C2 18 1.999237082 - -9.818689278
11 CR(1)C3 19 1.999290507 - -9.793495601
12 LP(1)C3 20 1.487377061 - 0.078903047
13 RY*(1)C1 21 0.015730946 - 0.391852221
14 RY*(2)C1 22 0.004717144 - 0.955135642
15 RY*(3)C1 23 0.001020214 - 1.407372224
16 RY*(4)C1 24 0.000201368 - 1.302999504
17 RY*(5)C1 25 0.000136590 - 1.258386498
18 RY*(6)C1 26 0.000076691 - 2.105468880
19 RY*(7)C1 27 0.000000086 - 22.041046724
20 RY*(8)C1 28 0.000006073 - 2.029908843
21 RY*(9)C1 29 0.000002124 - 3.042720926
22 RY*(10)C1 30 0.000000210 - 1.849360501
23 RY*(11)C1 31 0.000000000 - 1.027798272
24 RY*(12)C1 32 0.000000495 - 1.407293975
25 RY*(13)C1 33 -0.000000000 - 1.765869084
26 RY*(14)C1 34 -0.000000000 - 2.935081750
27 RY*(15)C1 35 -0.000000000 - 1.623492380
28 RY*(16)C1 36 -0.000000000 - 2.828567491
29 RY*(17)C1 37 0.000000000 - 2.672558590
30 RY*(18)C1 38 0.000000014 - 3.719864144
31 RY*(19)C1 39 0.000003712 - 2.021396463
32 RY*(20)C1 40 0.000000102 - 3.247979861
33 RY*(21)C1 41 0.000002840 - 2.002393743
34 RY*(22)C1 42 0.000000682 - 2.050521295
35 RY*(1)C2 43 0.006804473 - 1.251417630
36 RY*(2)C2 44 0.004064371 - 1.399212492
37 RY*(3)C2 45 0.003072994 - 2.915019316
38 RY*(4)C2 46 0.001179316 - 1.179326628
39 RY*(5)C2 47 0.000613102 - 2.046330661
40 RY*(6)C2 48 0.000110121 - 1.343903733
41 RY*(7)C2 49 0.000053940 - 3.279983076
42 RY*(8)C2 50 -0.000000000 - 1.089306799
43 RY*(9)C2 51 0.000000000 - 2.839393790
44 RY*(10)C2 52 -0.000000000 - 0.750861675
45 RY*(11)C2 53 0.000000850 - 0.628806883
46 RY*(12)C2 54 0.000001208 - 3.375521666
47 RY*(13)C2 55 0.000000000 - 0.505594748
48 RY*(14)C2 56 -0.000000000 - 1.992231233
49 RY*(15)C2 57 0.000000000 - 2.750121115
50 RY*(16)C2 58 0.000000000 - 1.839705514
51 RY*(17)C2 59 0.000000000 - 2.841974367
52 RY*(18)C2 60 0.000000001 - 22.636969971
53 RY*(19)C2 61 0.000000831 - 3.301521731
54 RY*(20)C2 62 0.000005616 - 2.023461775
55 RY*(21)C2 63 0.000001161 - 2.921759559
56 RY*(22)C2 64 0.000003794 - 2.238595134
57 RY*(1)C3 65 0.013966247 - 0.393755752
58 RY*(2)C3 66 0.004717144 - 0.955135642
59 RY*(3)C3 67 0.001020214 - 1.407372223
60 RY*(4)C3 68 0.000201368 - 1.302999500
61 RY*(5)C3 69 0.000136590 - 1.258386487
62 RY*(6)C3 70 0.000076691 - 2.105468894
63 RY*(7)C3 71 0.000000030 - 21.599485948
64 RY*(8)C3 72 0.000000374 - 1.105363896
65 RY*(9)C3 73 0.000001825 - 3.052983183
66 RY*(10)C3 74 -0.000000000 - 1.027917421
67 RY*(11)C3 75 0.000000085 - 1.103316864
68 RY*(12)C3 76 0.000001284 - 2.234129758
69 RY*(13)C3 77 0.000000000 - 1.767416049
70 RY*(14)C3 78 0.000000000 - 2.934798294
71 RY*(15)C3 79 0.000000000 - 1.622450493
72 RY*(16)C3 80 0.000000000 - 2.828152127
73 RY*(17)C3 81 -0.000000000 - 2.672633182
74 RY*(18)C3 82 0.000000175 - 3.881371993
75 RY*(19)C3 83 0.000008153 - 2.179350556
76 RY*(20)C3 84 0.000000319 - 3.231251122
77 RY*(21)C3 85 0.000003589 - 2.032220328
78 RY*(22)C3 86 0.000000505 - 2.993012829
79 RY*(1)H4 87 0.000701263 - 0.809218550
80 RY*(2)H4 88 0.000252594 - 2.022678818
81 RY*(3)H4 89 0.000227958 - 2.393511626
82 RY*(4)H4 90 0.000046753 - 2.590482370
83 RY*(5)H4 91 0.000017551 - 2.890282227
84 RY*(1)H5 92 0.002013397 - 0.843968016
85 RY*(2)H5 93 0.000407337 - 2.034410559
86 RY*(3)H5 94 0.000144357 - 2.313292127
87 RY*(4)H5 95 0.000044038 - 2.529723202
88 RY*(5)H5 96 0.000034690 - 2.935508625
89 RY*(1)H6 97 0.003672241 - 0.575652507
90 RY*(2)H6 98 0.000193813 - 2.045282521
91 RY*(3)H6 99 0.000143692 - 2.637425417
92 RY*(4)H6 100 0.000074768 - 2.533187439
93 RY*(5)H6 101 0.000031945 - 2.973740207
94 RY*(1)H7 102 0.002013397 - 0.843968016
95 RY*(2)H7 103 0.000407337 - 2.034410559
96 RY*(3)H7 104 0.000144357 - 2.313292127
97 RY*(4)H7 105 0.000044038 - 2.529723202
98 RY*(5)H7 106 0.000034690 - 2.935508625
99 RY*(1)H8 107 0.000701263 - 0.809218550
100 RY*(2)H8 108 0.000252594 - 2.022678818
101 RY*(3)H8 109 0.000227958 - 2.393511626
102 RY*(4)H8 110 0.000046753 - 2.590482370
103 RY*(5)H8 111 0.000017551 - 2.890282227
104 BD*(1)C1-C2 0.012191508 - 0.789000260
105 BD*(2)C1-C2 0.493012427 - 0.230521773
106 BD*(1)C1-H7 0.011874687 - 0.642721060
107 BD*(1)C1-H8 0.005234886 - 0.646071746
108 BD*(1)C2-C3 0.012191508 - 0.789000260
109 BD*(1)C2-H6 0.023884297 - 0.620586497
110 BD*(1)C3-H4 0.005234886 - 0.646071746
111 BD*(1)C3-H5 0.011874687 - 0.642721060

Quote

THAT'S WHAT MAKES US A GREAT COUNTRY. THE LITTLE THINGS ARE SERIOUS AND THE BIG ONES ARE NOT. WILL ROGERS