WebMO Job Summary

61835: C2H4O2-Acetic Acid, Natural Bond Orbitals - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Method B3LYP
Stoichiometry C2H4O2
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -229.081786477 Hartree
Dipole Moment 1.5784 Debye
Server class (62627)
CPU time 9.1 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 11.2767132 0.37615066354
b 9.4087748 0.31384294531
c 5.2978379 0.17671685056

Partial Charges

Atom Symbol Charge
1 C -0.515292  
2 C 0.555798  
3 O -0.556258  
4 H 0.408373  
5 O -0.450702  
6 H 0.185941  
7 H 0.185934  
8 H 0.186205  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 - 2 - -19.19563
2 - 2 - -19.13908
3 - 2 - -10.32365
4 - 2 - -10.20059
5 - 2 - -1.10409
6 - 2 - -1.01392
7 - 2 - -0.75837
8 - 2 - -0.60947
9 - 2 - -0.48839
10 - 2 - -0.47477
11 - 2 - -0.46708
12 - 2 - -0.41243
13 - 2 - -0.39322
14 - 2 - -0.39196
15 - 2 - -0.31842
16 - 2 - -0.27543
17 - 0 - 0.00978
18 - 0 - 0.07429
19 - 0 - 0.11542
20 - 0 - 0.15615
21 - 0 - 0.1698
22 - 0 - 0.21386
23 - 0 - 0.28868
24 - 0 - 0.33183
25 - 0 - 0.52253
26 - 0 - 0.54096
27 - 0 - 0.58305
28 - 0 - 0.60385
29 - 0 - 0.62028
30 - 0 - 0.67079
31 - 0 - 0.76111
32 - 0 - 0.788
33 - 0 - 0.8454
34 - 0 - 0.85656
35 - 0 - 0.88993
36 - 0 - 0.92984
37 - 0 - 0.93349
38 - 0 - 0.96987
39 - 0 - 1.03402
40 - 0 - 1.06732
41 - 0 - 1.08913
42 - 0 - 1.33333
43 - 0 - 1.37581
44 - 0 - 1.40079
45 - 0 - 1.4876
46 - 0 - 1.57537
47 - 0 - 1.714
48 - 0 - 1.73755
49 - 0 - 1.79816
50 - 0 - 1.80194
51 - 0 - 1.83964
52 - 0 - 1.89521
53 - 0 - 1.97666
54 - 0 - 2.04431
55 - 0 - 2.18812
56 - 0 - 2.21127
57 - 0 - 2.31633
58 - 0 - 2.43715
59 - 0 - 2.45769
60 - 0 - 2.64013
61 - 0 - 2.68701
62 - 0 - 2.81048
63 - 0 - 2.95245
64 - 0 - 3.06365
65 - 0 - 3.78754
66 - 0 - 4.0177
67 - 0 - 4.14434
68 - 0 - 4.43019
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.78312  
2 C 0.82416  
3 O -0.71592  
4 H 0.49562  
5 O -0.59697  
6 H 0.25911  
7 H 0.25911  
8 H 0.25801  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999328835 - -10.073579928
2 C1 Val(2S) 1.139710651 - -0.291913954
3 C1 Ryd(3S) 0.000303100 - 1.253382962
4 C1 Ryd(4S) 0.000015039 - 4.217461169
5 C1 Val(2p) 1.113449336 - -0.113218144
6 C1 Ryd(3p) 0.000971996 - 0.544889550
7 C1 Val(2p) 1.266809820 - -0.103869559
8 C1 Ryd(3p) 0.001865341 - 0.654879696
9 C1 Val(2p) 1.257314336 - -0.109221435
10 C1 Ryd(3p) 0.000231417 - 0.609621513
11 C1 Ryd(3d) 0.000524895 - 2.155249685
12 C1 Ryd(3d) 0.000170314 - 1.834861770
13 C1 Ryd(3d) 0.000917826 - 2.087540133
14 C1 Ryd(3d) 0.000833273 - 2.159333998
15 C1 Ryd(3d) 0.000672343 - 2.121512738
16 C2 Cor(1S) 1.999514199 - -10.209983871
17 C2 Val(2S) 0.790805146 - -0.175733865
18 C2 Ryd(3S) 0.004082095 - 1.467893265
19 C2 Ryd(4S) 0.000339625 - 3.147130118
20 C2 Val(2p) 0.891583420 - -0.047578553
21 C2 Ryd(3p) 0.007649172 - 0.710159350
22 C2 Val(2p) 0.690405170 - 0.017338178
23 C2 Ryd(3p) 0.020888596 - 0.668757467
24 C2 Val(2p) 0.758610967 - -0.128087929
25 C2 Ryd(3p) 0.001890249 - 0.565817361
26 C2 Ryd(3d) 0.003011958 - 2.477977652
27 C2 Ryd(3d) 0.000975250 - 1.953419340
28 C2 Ryd(3d) 0.002564904 - 2.202983422
29 C2 Ryd(3d) 0.003052909 - 2.613454431
30 C2 Ryd(3d) 0.000462543 - 2.337565288
31 O3 Cor(1S) 1.999787997 - -19.000016597
32 O3 Val(2S) 1.694246755 - -0.926592753
33 O3 Ryd(3S) 0.001400097 - 1.548356494
34 O3 Ryd(4S) 0.000054934 - 3.637507727
35 O3 Val(2p) 1.497736744 - -0.320507334
36 O3 Ryd(3p) 0.001296132 - 1.199793823
37 O3 Val(2p) 1.692160307 - -0.349808076
38 O3 Ryd(3p) 0.001214023 - 1.031211016
39 O3 Val(2p) 1.820876184 - -0.329409780
40 O3 Ryd(3p) 0.000776812 - 0.942863234
41 O3 Ryd(3d) 0.001594655 - 2.387322337
42 O3 Ryd(3d) 0.000133936 - 1.760065135
43 O3 Ryd(3d) 0.002143793 - 1.907219751
44 O3 Ryd(3d) 0.001644920 - 2.314125085
45 O3 Ryd(3d) 0.000851804 - 2.258358611
46 H4 Val(1S) 0.500969359 - 0.107211491
47 H4 Ryd(2S) 0.003409598 - 0.606056953
48 O5 Cor(1S) 1.999786894 - -18.871620110
49 O5 Val(2S) 1.703129611 - -0.894208342
50 O5 Ryd(3S) 0.000601532 - 1.776829151
51 O5 Ryd(4S) 0.000085719 - 3.535069020
52 O5 Val(2p) 1.790109904 - -0.267657998
53 O5 Ryd(3p) 0.001540446 - 1.166686001
54 O5 Val(2p) 1.645355982 - -0.298903819
55 O5 Ryd(3p) 0.000860382 - 1.256432578
56 O5 Val(2p) 1.438407136 - -0.244182481
57 O5 Ryd(3p) 0.000481615 - 1.013112327
58 O5 Ryd(3d) 0.005001889 - 2.229587891
59 O5 Ryd(3d) 0.001085674 - 1.813868484
60 O5 Ryd(3d) 0.004048110 - 1.851780522
61 O5 Ryd(3d) 0.004999860 - 2.123421994
62 O5 Ryd(3d) 0.001477094 - 2.000718223
63 H6 Val(1S) 0.740065809 - 0.070596500
64 H6 Ryd(2S) 0.000823490 - 0.627829992
65 H7 Val(1S) 0.740071138 - 0.070604974
66 H7 Ryd(2S) 0.000823824 - 0.627826476
67 H8 Val(1S) 0.741082257 - 0.086127002
68 H8 Ryd(2S) 0.000908862 - 0.628159420

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(26.06%)p2.83(73.88%)d0.00(0.06%) 1.049614335 - -0.145854000
2 BD(1)C2(C1) 2s(39.22%)p1.55(60.73%)d0.00(0.05%) 0.992541635 - -0.132872474
3 BD(1)C1(H6) 1s(24.33%)p3.11(75.62%)d0.00(0.06%) 1.240666470 - -0.153519554
4 BD(1)H6(C1) 6s(100.00%) 0.740065572 - 0.070926374
5 BD(1)C1(H7) 1s(24.33%)p3.11(75.61%)d0.00(0.06%) 1.240673729 - -0.153517475
6 BD(1)H7(C1) 7s(100.00%) 0.740070901 - 0.070935267
7 BD(1)C1(H8) 1s(25.28%)p2.95(74.67%)d0.00(0.05%) 1.249556932 - -0.149203862
8 BD(1)H8(C1) 8s(100.00%) 0.741082251 - 0.086179369
9 BD(1)C2(O3) 2s(26.98%)p2.70(72.75%)d0.01(0.27%) 0.691960598 - -0.063710279
10 BD(1)O3(C2) 3s(33.83%)p1.95(66.10%)d0.00(0.07%) 1.410268140 - -0.514210754
11 BD(1)C2(O5) 2s(33.81%)p1.95(66.08%)d0.00(0.12%) 0.692888638 - 0.032190110
12 BD(1)O5(C2) 5s(41.95%)p1.37(57.65%)d0.01(0.40%) 1.328151061 - -0.513309854
13 BD(2)C2(O5) 2s(0.00%)p1.00(99.80%)d0.00(0.20%) 0.759431785 - -0.125976429
14 BD(2)O5(C2) 5s(0.00%)p1.00(99.65%)d0.00(0.35%) 1.443504364 - -0.245605069
15 BD(1)O3(H4) 3s(20.88%)p3.78(79.02%)d0.01(0.11%) 1.501249691 - -0.463313196
16 BD(1)H4(O3) 4s(100.00%) 0.500897661 - 0.114972810
17 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999327133 - -10.073668582
18 CR(1)C2 s(100.00%) 1.999513211 - -10.210168632
19 CR(1)O3 s(100.00%)p0.00(0.00%) 1.999788291 - -19.000600744
20 CR(1)O5 s(100.00%)p0.00(0.00%) 1.999785056 - -18.873096407
21 LP(1)O3 s(45.28%)p1.21(54.66%)d0.00(0.06%) 1.978249193 - -0.615610512
22 LP(2)O3 s(0.00%)p1.00(99.88%)d0.00(0.12%) 1.823272229 - -0.331095626
23 LP(1)O5 s(58.01%)p0.72(41.93%)d0.00(0.05%) 1.975577355 - -0.685690112
24 LP(2)O5 s(0.00%)p1.00(99.74%)d0.00(0.26%) 1.846845397 - -0.259237384
25 RY*(1)C1 s(1.60%)p60.49(96.48%)d1.21(1.92%) 0.001946575 - 0.708964768
26 RY*(2)C1 s(28.16%)p2.25(63.46%)d0.30(8.39%) 0.000733446 - 0.897718876
27 RY*(3)C1 s(0.00%)p1.00(58.20%)d0.72(41.80%) 0.000324431 - 1.219830189
28 RY*(4)C1 s(38.41%)p0.47(18.18%)d1.13(43.41%) 0.000131831 - 1.551366606
29 RY*(5)C1 s(5.70%)p2.83(16.13%)d13.71(78.17%) 0.000058273 - 1.906936210
30 RY*(6)C1 s(0.00%)p1.00(27.45%)d2.64(72.55%) 0.000044237 - 1.655778179
31 RY*(7)C1 s(32.97%)p0.05(1.50%)d1.99(65.53%) 0.000039140 - 2.433936287
32 RY*(8)C1 s(82.64%)p0.05(3.97%)d0.16(13.39%) 0.000000690 - 3.476374884
33 RY*(9)C1 s(0.00%)p1.00(14.43%)d5.93(85.57%) 0.000000000 - 1.652220269
34 RY*(10)C1 s(10.54%)p0.04(0.43%)d8.45(89.04%) 0.000001300 - 2.119567402
35 RY*(1)C2 s(5.86%)p16.03(93.89%)d0.04(0.25%) 0.021574471 - 0.686887626
36 RY*(2)C2 s(8.73%)p6.90(60.22%)d3.56(31.05%) 0.009302741 - 1.255508749
37 RY*(3)C2 s(0.00%)p1.00(0.68%)d99.99(99.32%) 0.003060686 - 2.149209413
38 RY*(4)C2 s(22.06%)p0.50(11.14%)d3.03(66.80%) 0.002417445 - 2.306192855
39 RY*(5)C2 s(0.00%)p1.00(63.09%)d0.59(36.91%) 0.001548899 - 1.091551254
40 RY*(6)C2 s(2.20%)p2.71(5.96%)d41.65(91.83%) 0.001093962 - 2.284110428
41 RY*(7)C2 s(71.44%)p0.26(18.34%)d0.14(10.21%) 0.000309813 - 3.224540101
42 RY*(8)C2 s(78.53%)p0.13(10.51%)d0.14(10.96%) 0.000184719 - 1.382747348
43 RY*(9)C2 s(0.00%)p1.00(36.44%)d1.74(63.56%) 0.000000000 - 1.479347969
44 RY*(10)C2 s(11.17%)p0.03(0.38%)d7.92(88.46%) 0.000007602 - 2.241553619
45 RY*(1)O3 s(65.04%)p0.47(30.73%)d0.06(4.23%) 0.001674409 - 1.466049930
46 RY*(2)O3 s(19.30%)p2.91(56.25%)d1.27(24.45%) 0.000635567 - 1.528333736
47 RY*(3)O3 s(0.00%)p1.00(91.19%)d0.10(8.81%) 0.000638459 - 1.002066013
48 RY*(4)O3 s(15.31%)p5.29(80.98%)d0.24(3.71%) 0.000073292 - 1.142785502
49 RY*(5)O3 s(2.39%)p3.40(8.13%)d37.42(89.48%) 0.000030713 - 2.471294608
50 RY*(6)O3 s(2.73%)p7.22(19.72%)d28.38(77.55%) 0.000010369 - 1.979730563
51 RY*(7)O3 s(0.00%)p1.00(0.16%)d99.99(99.84%) 0.000020037 - 1.718655332
52 RY*(8)O3 s(0.00%)p1.00(8.77%)d10.40(91.23%) 0.000000000 - 1.891112855
53 RY*(9)O3 s(94.90%)p0.02(2.20%)d0.03(2.90%) 0.000003501 - 3.618908585
54 RY*(10)O3 s(0.35%)p6.35(2.21%)d99.99(97.44%) 0.000005200 - 2.166382383
55 RY*(1)H4 s(100.00%) 0.003481295 - 0.598295634
56 RY*(1)O5 s(6.06%)p15.16(91.88%)d0.34(2.06%) 0.002092331 - 1.276879522
57 RY*(2)O5 s(0.00%)p1.00(93.59%)d0.07(6.41%) 0.000504581 - 1.077524399
58 RY*(3)O5 s(70.41%)p0.00(0.29%)d0.42(29.30%) 0.000234894 - 2.452704878
59 RY*(4)O5 s(2.47%)p23.17(57.17%)d16.36(40.36%) 0.000201675 - 1.583075283
60 RY*(5)O5 s(20.08%)p0.86(17.23%)d3.12(62.70%) 0.000044303 - 1.862215168
61 RY*(6)O5 s(36.02%)p0.53(19.04%)d1.25(44.94%) 0.000008568 - 1.560110833
62 RY*(7)O5 s(0.00%)p1.00(6.41%)d14.60(93.59%) 0.000011633 - 1.745466264
63 RY*(8)O5 s(0.00%)p1.00(0.35%)d99.99(99.65%) 0.000001955 - 1.857193271
64 RY*(9)O5 s(64.80%)p0.14(8.81%)d0.41(26.39%) 0.000005140 - 3.449277528
65 RY*(10)O5 s(0.20%)p31.22(6.27%)d99.99(93.53%) 0.000003533 - 1.903425122
66 RY*(1)H6 s(100.00%) 0.000823727 - 0.627500118
67 RY*(1)H7 s(100.00%) 0.000824062 - 0.627496183
68 RY*(1)H8 s(100.00%) 0.000908868 - 0.628107052

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 1, 2 1.985932267 - -0.657059215
2 BD(1)C1-H6 3, 4 1.975297206 - -0.517830098
3 BD(1)C1-H7 5, 6 1.975309067 - -0.517832589
4 BD(1)C1-H8 7, 8 1.986769637 - -0.516419374
5 BD(1)C2-O3 9, 10 1.996757987 - -0.924414742
6 BD(1)C2-O5 11, 12 1.998308947 - -1.089333635
7 BD(2)C2-O5 13, 14 1.991962907 - -0.381266762
8 BD(1)O3-H4 15, 16 1.987058345 - -0.741015248
9 CR(1)C1 17 1.999327133 - -10.073668582
10 CR(1)C2 18 1.999513211 - -10.210168632
11 CR(1)O3 19 1.999788291 - -19.000600744
12 CR(1)O5 20 1.999785056 - -18.873096407
13 LP(1)O3 21 1.978249193 - -0.615610512
14 LP(2)O3 22 1.823272229 - -0.331095626
15 LP(1)O5 23 1.975577355 - -0.685690112
16 LP(2)O5 24 1.846845397 - -0.259237384
17 RY*(1)C1 25 0.001946575 - 0.708964768
18 RY*(2)C1 26 0.000733446 - 0.897718876
19 RY*(3)C1 27 0.000324431 - 1.219830189
20 RY*(4)C1 28 0.000131831 - 1.551366606
21 RY*(5)C1 29 0.000058273 - 1.906936210
22 RY*(6)C1 30 0.000044237 - 1.655778179
23 RY*(7)C1 31 0.000039140 - 2.433936287
24 RY*(8)C1 32 0.000000690 - 3.476374884
25 RY*(9)C1 33 0.000000000 - 1.652220269
26 RY*(10)C1 34 0.000001300 - 2.119567402
27 RY*(1)C2 35 0.021574471 - 0.686887626
28 RY*(2)C2 36 0.009302741 - 1.255508749
29 RY*(3)C2 37 0.003060686 - 2.149209413
30 RY*(4)C2 38 0.002417445 - 2.306192855
31 RY*(5)C2 39 0.001548899 - 1.091551254
32 RY*(6)C2 40 0.001093962 - 2.284110428
33 RY*(7)C2 41 0.000309813 - 3.224540101
34 RY*(8)C2 42 0.000184719 - 1.382747348
35 RY*(9)C2 43 0.000000000 - 1.479347969
36 RY*(10)C2 44 0.000007602 - 2.241553619
37 RY*(1)O3 45 0.001674409 - 1.466049930
38 RY*(2)O3 46 0.000635567 - 1.528333736
39 RY*(3)O3 47 0.000638459 - 1.002066013
40 RY*(4)O3 48 0.000073292 - 1.142785502
41 RY*(5)O3 49 0.000030713 - 2.471294608
42 RY*(6)O3 50 0.000010369 - 1.979730563
43 RY*(7)O3 51 0.000020037 - 1.718655332
44 RY*(8)O3 52 0.000000000 - 1.891112855
45 RY*(9)O3 53 0.000003501 - 3.618908585
46 RY*(10)O3 54 0.000005200 - 2.166382383
47 RY*(1)H4 55 0.003481295 - 0.598295634
48 RY*(1)O5 56 0.002092331 - 1.276879522
49 RY*(2)O5 57 0.000504581 - 1.077524399
50 RY*(3)O5 58 0.000234894 - 2.452704878
51 RY*(4)O5 59 0.000201675 - 1.583075283
52 RY*(5)O5 60 0.000044303 - 1.862215168
53 RY*(6)O5 61 0.000008568 - 1.560110833
54 RY*(7)O5 62 0.000011633 - 1.745466264
55 RY*(8)O5 63 0.000001955 - 1.857193271
56 RY*(9)O5 64 0.000005140 - 3.449277528
57 RY*(10)O5 65 0.000003533 - 1.903425122
58 RY*(1)H6 66 0.000823727 - 0.627500118
59 RY*(1)H7 67 0.000824062 - 0.627496183
60 RY*(1)H8 68 0.000908868 - 0.628107052
61 BD*(1)C1-C2 0.056223701 - 0.378332741
62 BD*(1)C1-H6 0.005434837 - 0.435236919
63 BD*(1)C1-H7 0.005435562 - 0.435250381
64 BD*(1)C1-H8 0.003869546 - 0.453394882
65 BD*(1)C2-O3 0.105470750 - 0.346493710
66 BD*(1)C2-O5 0.022730752 - 0.608213891
67 BD*(2)C2-O5 0.210973242 - 0.009685264
68 BD*(1)O3-H4 0.015089006 - 0.392674862

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