WebMO Job Summary

385474: C2H6 staggered-ethane D3h, 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 C2H6
Symmetry S6
Basis 6-311+G(2d,p)
RB3LYP Energy -79.8583737057 Hartree
Dipole Moment 0.0000 Debye
Server class (387057)
CPU time 73.1 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 80.7005046 2.69187907989
b 19.9577508 0.66571890878
c 19.9577508 0.66571890878

Partial Charges

Atom Symbol Charge
1 C -0.321955  
2 C -0.321955  
3 H 0.107318  
4 H 0.107318  
5 H 0.107318  
6 H 0.107318  
7 H 0.107318  
8 H 0.107318  

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy () Actions
1 AG 2 - -10.15776
2 AU 2 - -10.15753
3 AG 2 - -0.75454
4 AU 2 - -0.61792
5 EU 2 - -0.43691
6 EU 2 - -0.43691
7 AG 2 - -0.37129
8 EG 2 - -0.34599
9 EG 2 - -0.34599
10 AG 0 - 0.00959
11 AU 0 - 0.02942
12 EU 0 - 0.04863
13 EU 0 - 0.04863
14 AG 0 - 0.07941
15 EG 0 - 0.08471
16 EG 0 - 0.08471
17 AU 0 - 0.1347
18 EG 0 - 0.14783
19 EG 0 - 0.14783
20 EU 0 - 0.17107
21 EU 0 - 0.17107
22 AG 0 - 0.22064
23 AU 0 - 0.23879
24 AU 0 - 0.25494
25 EU 0 - 0.39177
26 EU 0 - 0.39177
27 EG 0 - 0.44728
28 EG 0 - 0.44728
29 AG 0 - 0.44749
30 AU 0 - 0.53516
31 EU 0 - 0.5711
32 EU 0 - 0.5711
33 EG 0 - 0.57504
34 EG 0 - 0.57504
35 AG 0 - 0.6445
36 EU 0 - 0.66103
37 EU 0 - 0.66103
38 AU 0 - 0.71474
39 AG 0 - 0.79406
40 AU 0 - 0.89469
41 EG 0 - 0.90916
42 EG 0 - 0.90916
43 EG 0 - 1.04053
44 EG 0 - 1.04053
45 EU 0 - 1.18457
46 EU 0 - 1.18457
47 AG 0 - 1.24508
48 AU 0 - 1.27011
49 AU 0 - 1.46375
50 AG 0 - 1.47064
51 EG 0 - 1.7076
52 EG 0 - 1.7076
53 EU 0 - 1.72283
54 EU 0 - 1.72283
55 AU 0 - 1.83305
56 AG 0 - 1.95536
57 EG 0 - 2.11348
58 EG 0 - 2.11348
59 EU 0 - 2.21503
60 EU 0 - 2.21503
61 AG 0 - 2.31106
62 AU 0 - 2.35639
63 EU 0 - 2.36669
64 EU 0 - 2.36669
65 EG 0 - 2.44656
66 EG 0 - 2.44656
67 EU 0 - 2.64239
68 EU 0 - 2.64239
69 EG 0 - 2.69573
70 EG 0 - 2.69573
71 AG 0 - 2.7756
72 AU 0 - 2.77808
73 AG 0 - 3.14777
74 EU 0 - 3.19549
75 EU 0 - 3.19549
76 EG 0 - 3.23735
77 EG 0 - 3.23735
78 AG 0 - 3.31735
79 EU 0 - 3.36338
80 EU 0 - 3.36338
81 EG 0 - 3.46344
82 EG 0 - 3.46344
83 AU 0 - 3.55618
84 EU 0 - 4.21571
85 EU 0 - 4.21571
86 EG 0 - 4.2417
87 EG 0 - 4.2417
88 AU 0 - 4.46022
89 AU 0 - 23.91552
90 AG 0 - 24.03664
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.57493  
2 C -0.57493  
3 H 0.19164  
4 H 0.19164  
5 H 0.19164  
6 H 0.19164  
7 H 0.19164  
8 H 0.19164  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 C1 Cor(1S) 1.999414349 - -10.018902188
2 C1 Val(2S) 1.092095698 - -0.251526453
3 C1 Ryd(3S) 0.001820565 - 0.602341784
4 C1 Ryd(4S) 0.000249040 - 0.810846056
5 C1 Ryd(5S) 0.000000143 - 23.236838566
6 C1 Val(2p) 1.200435209 - -0.081736245
7 C1 Ryd(4p) 0.000921923 - 0.453562358
8 C1 Ryd(3p) 0.000037049 - 0.381350663
9 C1 Ryd(5p) 0.000001935 - 2.941942507
10 C1 Val(2p) 1.200435209 - -0.081736245
11 C1 Ryd(4p) 0.000921923 - 0.453562358
12 C1 Ryd(3p) 0.000037049 - 0.381350663
13 C1 Ryd(5p) 0.000001935 - 2.941942507
14 C1 Val(2p) 1.074651156 - -0.080825887
15 C1 Ryd(3p) 0.000815639 - 0.416832720
16 C1 Ryd(4p) 0.000170195 - 0.424663975
17 C1 Ryd(5p) 0.000134804 - 2.846747905
18 C1 Ryd(4d) 0.000514206 - 2.830444554
19 C1 Ryd(3d) 0.000006680 - 2.096125843
20 C1 Ryd(4d) 0.000534637 - 2.755343522
21 C1 Ryd(3d) 0.000013162 - 2.004906389
22 C1 Ryd(4d) 0.000534637 - 2.755343522
23 C1 Ryd(3d) 0.000013162 - 2.004906389
24 C1 Ryd(4d) 0.000514206 - 2.830444554
25 C1 Ryd(3d) 0.000006680 - 2.096125843
26 C1 Ryd(4d) 0.000639958 - 2.827813072
27 C1 Ryd(3d) 0.000008198 - 2.364252898
28 C2 Cor(1S) 1.999414349 - -10.018902188
29 C2 Val(2S) 1.092095698 - -0.251526453
30 C2 Ryd(3S) 0.001820565 - 0.602341784
31 C2 Ryd(4S) 0.000249040 - 0.810846056
32 C2 Ryd(5S) 0.000000143 - 23.236838566
33 C2 Val(2p) 1.200435209 - -0.081736245
34 C2 Ryd(4p) 0.000921923 - 0.453562358
35 C2 Ryd(3p) 0.000037049 - 0.381350663
36 C2 Ryd(5p) 0.000001935 - 2.941942508
37 C2 Val(2p) 1.200435209 - -0.081736245
38 C2 Ryd(4p) 0.000921923 - 0.453562358
39 C2 Ryd(3p) 0.000037049 - 0.381350663
40 C2 Ryd(5p) 0.000001935 - 2.941942508
41 C2 Val(2p) 1.074651156 - -0.080825887
42 C2 Ryd(3p) 0.000815639 - 0.416832720
43 C2 Ryd(4p) 0.000170195 - 0.424663974
44 C2 Ryd(5p) 0.000134804 - 2.846747906
45 C2 Ryd(4d) 0.000514206 - 2.830444554
46 C2 Ryd(3d) 0.000006680 - 2.096125843
47 C2 Ryd(4d) 0.000534637 - 2.755343522
48 C2 Ryd(3d) 0.000013162 - 2.004906389
49 C2 Ryd(4d) 0.000534637 - 2.755343522
50 C2 Ryd(3d) 0.000013162 - 2.004906389
51 C2 Ryd(4d) 0.000514206 - 2.830444554
52 C2 Ryd(3d) 0.000006680 - 2.096125843
53 C2 Ryd(4d) 0.000639958 - 2.827813072
54 C2 Ryd(3d) 0.000008198 - 2.364252898
55 H3 Val(1S) 0.806770074 - 0.037206564
56 H3 Ryd(2S) 0.000887927 - 0.556731251
57 H3 Ryd(3S) 0.000088211 - 2.196002616
58 H3 Ryd(2p) 0.000087602 - 1.816377202
59 H3 Ryd(2p) 0.000380126 - 2.624175101
60 H3 Ryd(2p) 0.000142944 - 1.952910866
61 H4 Val(1S) 0.806770074 - 0.037206564
62 H4 Ryd(2S) 0.000887927 - 0.556731251
63 H4 Ryd(3S) 0.000088211 - 2.196002616
64 H4 Ryd(2p) 0.000306995 - 2.422225638
65 H4 Ryd(2p) 0.000160733 - 2.018326665
66 H4 Ryd(2p) 0.000142944 - 1.952910866
67 H5 Val(1S) 0.806770074 - 0.037206564
68 H5 Ryd(2S) 0.000887927 - 0.556731251
69 H5 Ryd(3S) 0.000088211 - 2.196002616
70 H5 Ryd(2p) 0.000306995 - 2.422225615
71 H5 Ryd(2p) 0.000160733 - 2.018326688
72 H5 Ryd(2p) 0.000142944 - 1.952910866
73 H6 Val(1S) 0.806770074 - 0.037206564
74 H6 Ryd(2S) 0.000887927 - 0.556731251
75 H6 Ryd(3S) 0.000088211 - 2.196002616
76 H6 Ryd(2p) 0.000087602 - 1.816377202
77 H6 Ryd(2p) 0.000380126 - 2.624175101
78 H6 Ryd(2p) 0.000142944 - 1.952910866
79 H7 Val(1S) 0.806770074 - 0.037206564
80 H7 Ryd(2S) 0.000887927 - 0.556731251
81 H7 Ryd(3S) 0.000088211 - 2.196002616
82 H7 Ryd(2p) 0.000306995 - 2.422225615
83 H7 Ryd(2p) 0.000160733 - 2.018326688
84 H7 Ryd(2p) 0.000142944 - 1.952910866
85 H8 Val(1S) 0.806770074 - 0.037206564
86 H8 Ryd(2S) 0.000887927 - 0.556731251
87 H8 Ryd(3S) 0.000088211 - 2.196002616
88 H8 Ryd(2p) 0.000306995 - 2.422225638
89 H8 Ryd(2p) 0.000160733 - 2.018326665
90 H8 Ryd(2p) 0.000142944 - 1.952910866

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy () Actions
1 BD(1)C1(C2) 1s(29.91%)p2.34(70.05%)d0.00(0.04%) 0.999182319 - -0.106797038
2 BD(1)C2(C1) 2s(29.91%)p2.34(70.05%)d0.00(0.04%) 0.999182319 - -0.106797038
3 BD(1)C1(H6) 1s(23.41%)p3.27(76.54%)d0.00(0.05%) 1.191106700 - -0.125734911
4 BD(1)H6(C1) 6s(99.95%)p0.00(0.05%) 0.807150464 - 0.038957262
5 BD(1)C1(H7) 1s(23.41%)p3.27(76.54%)d0.00(0.05%) 1.191106700 - -0.125734911
6 BD(1)H7(C1) 7s(99.95%)p0.00(0.05%) 0.807150464 - 0.038957262
7 BD(1)C1(H8) 1s(23.41%)p3.27(76.54%)d0.00(0.05%) 1.191106700 - -0.125734911
8 BD(1)H8(C1) 8s(99.95%)p0.00(0.05%) 0.807150464 - 0.038957262
9 BD(1)C2(H3) 2s(23.41%)p3.27(76.54%)d0.00(0.05%) 1.191106700 - -0.125734911
10 BD(1)H3(C2) 3s(99.95%)p0.00(0.05%) 0.807150464 - 0.038957262
11 BD(1)C2(H4) 2s(23.41%)p3.27(76.54%)d0.00(0.05%) 1.191106700 - -0.125734911
12 BD(1)H4(C2) 4s(99.95%)p0.00(0.05%) 0.807150464 - 0.038957262
13 BD(1)C2(H5) 2s(23.41%)p3.27(76.54%)d0.00(0.05%) 1.191106700 - -0.125734911
14 BD(1)H5(C2) 5s(99.95%)p0.00(0.05%) 0.807150464 - 0.038957262
15 CR(1)C1 s(100.00%)p0.00(0.00%) 1.999412898 - -10.018795712
16 CR(1)C2 s(100.00%)p0.00(0.00%) 1.999412898 - -10.018795712
17 RY*(1)C1 s(0.00%)p1.00(74.19%)d0.35(25.81%) 0.001094398 - 0.851600778
18 RY*(2)C1 s(0.00%)p1.00(74.19%)d0.35(25.81%) 0.001094398 - 0.851600778
19 RY*(3)C1 s(60.68%)p0.65(39.17%)d0.00(0.16%) 0.000658158 - 1.185518275
20 RY*(4)C1 s(40.17%)p1.39(55.90%)d0.10(3.92%) 0.000163112 - 0.647683177
21 RY*(5)C1 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 - 0.335403585
22 RY*(6)C1 s(0.00%)p1.00(99.98%)d0.00(0.02%) -0.000000000 - 2.947279446
23 RY*(7)C1 s(99.95%)p0.00(0.05%)d0.00(0.00%) 0.000000000 - 23.279789754
24 RY*(8)C1 s(0.00%)p1.00(100.00%)d0.00(0.00%) 0.000000000 - 0.335403585
25 RY*(9)C1 s(0.00%)p1.00(99.98%)d0.00(0.02%) 0.000000000 - 2.947279446
26 RY*(10)C1 s(75.69%)p0.32(24.31%)d0.00(0.00%) 0.000000077 - 0.742306833
27 RY*(11)C1 s(10.14%)p8.83(89.53%)d0.03(0.33%) 0.000002087 - 0.359926945
28 RY*(12)C1 s(10.67%)p8.37(89.28%)d0.01(0.05%) 0.000000277 - 2.171381695
29 RY*(13)C1 s(0.00%)p1.00(2.59%)d37.62(97.41%) 0.000000000 - 2.800098414
30 RY*(14)C1 s(0.00%)p1.00(0.54%)d99.99(99.46%) 0.000000000 - 2.121439412
31 RY*(15)C1 s(0.00%)p1.00(22.03%)d3.54(77.97%) -0.000000000 - 2.299968712
32 RY*(16)C1 s(0.00%)p1.00(0.74%)d99.99(99.26%) -0.000000000 - 2.106518510
33 RY*(17)C1 s(0.00%)p1.00(23.29%)d3.29(76.71%) 0.000000000 - 2.314012304
34 RY*(18)C1 s(0.00%)p1.00(0.77%)d99.99(99.23%) -0.000000000 - 2.107456359
35 RY*(19)C1 s(0.00%)p1.00(1.52%)d64.88(98.48%) -0.000000000 - 2.789402244
36 RY*(20)C1 s(0.00%)p1.00(0.32%)d99.99(99.68%) -0.000000000 - 2.117154141
37 RY*(21)C1 s(2.39%)p0.71(1.70%)d40.06(95.91%) 0.000000364 - 2.733139220
38 RY*(22)C1 s(0.16%)p1.75(0.27%)d99.99(99.57%) 0.000001158 - 2.401395497
39 RY*(1)C2 s(0.00%)p1.00(74.19%)d0.35(25.81%) 0.001094398 - 0.851600778
40 RY*(2)C2 s(0.00%)p1.00(74.19%)d0.35(25.81%) 0.001094398 - 0.851600778
41 RY*(3)C2 s(60.68%)p0.65(39.17%)d0.00(0.16%) 0.000658158 - 1.185518275
42 RY*(4)C2 s(40.17%)p1.39(55.90%)d0.10(3.92%) 0.000163112 - 0.647683177
43 RY*(5)C2 s(0.00%)p1.00(100.00%)d0.00(0.00%) -0.000000000 - 0.335403585
44 RY*(6)C2 s(0.00%)p1.00(99.98%)d0.00(0.02%) 0.000000000 - 2.947279447
45 RY*(7)C2 s(99.95%)p0.00(0.05%)d0.00(0.00%) 0.000000000 - 23.279789754
46 RY*(8)C2 s(0.00%)p1.00(100.00%)d0.00(0.00%) -0.000000000 - 0.335403585
47 RY*(9)C2 s(0.00%)p1.00(99.98%)d0.00(0.02%) 0.000000000 - 2.947279447
48 RY*(10)C2 s(75.69%)p0.32(24.31%)d0.00(0.00%) 0.000000077 - 0.742306833
49 RY*(11)C2 s(10.14%)p8.83(89.53%)d0.03(0.33%) 0.000002087 - 0.359926944
50 RY*(12)C2 s(10.67%)p8.37(89.28%)d0.01(0.05%) 0.000000277 - 2.171381696
51 RY*(13)C2 s(0.00%)p1.00(2.59%)d37.62(97.41%) 0.000000000 - 2.800098414
52 RY*(14)C2 s(0.00%)p1.00(0.54%)d99.99(99.46%) 0.000000000 - 2.121439412
53 RY*(15)C2 s(0.00%)p1.00(22.03%)d3.54(77.97%) 0.000000000 - 2.299968712
54 RY*(16)C2 s(0.00%)p1.00(0.74%)d99.99(99.26%) 0.000000000 - 2.106518510
55 RY*(17)C2 s(0.00%)p1.00(23.29%)d3.29(76.71%) -0.000000000 - 2.314012304
56 RY*(18)C2 s(0.00%)p1.00(0.77%)d99.99(99.23%) -0.000000000 - 2.107456359
57 RY*(19)C2 s(0.00%)p1.00(1.52%)d64.88(98.48%) 0.000000000 - 2.789402244
58 RY*(20)C2 s(0.00%)p1.00(0.32%)d99.99(99.68%) 0.000000000 - 2.117154141
59 RY*(21)C2 s(2.39%)p0.71(1.70%)d40.06(95.91%) 0.000000364 - 2.733139220
60 RY*(22)C2 s(0.16%)p1.75(0.27%)d99.99(99.57%) 0.000001158 - 2.401395497
61 RY*(1)H3 s(93.79%)p0.07(6.21%) 0.000944228 - 0.648014149
62 RY*(2)H3 s(79.16%)p0.26(20.84%) 0.000100970 - 1.937303150
63 RY*(3)H3 s(0.00%)p1.00(100.00%) 0.000087602 - 1.816377202
64 RY*(4)H3 s(16.96%)p4.90(83.04%) 0.000063891 - 2.045187365
65 RY*(5)H3 s(10.13%)p8.87(89.87%) 0.000009730 - 2.697564472
66 RY*(1)H4 s(93.79%)p0.07(6.21%) 0.000944228 - 0.648014149
67 RY*(2)H4 s(79.16%)p0.26(20.84%) 0.000100970 - 1.937303149
68 RY*(3)H4 s(0.00%)p1.00(100.00%) 0.000087602 - 1.816377202
69 RY*(4)H4 s(16.96%)p4.90(83.04%) 0.000063891 - 2.045187365
70 RY*(5)H4 s(10.13%)p8.87(89.87%) 0.000009730 - 2.697564472
71 RY*(1)H5 s(93.79%)p0.07(6.21%) 0.000944228 - 0.648014149
72 RY*(2)H5 s(79.16%)p0.26(20.84%) 0.000100970 - 1.937303149
73 RY*(3)H5 s(0.00%)p1.00(100.00%) 0.000087602 - 1.816377202
74 RY*(4)H5 s(16.96%)p4.90(83.04%) 0.000063891 - 2.045187365
75 RY*(5)H5 s(10.13%)p8.87(89.87%) 0.000009730 - 2.697564472
76 RY*(1)H6 s(93.79%)p0.07(6.21%) 0.000944228 - 0.648014149
77 RY*(2)H6 s(79.16%)p0.26(20.84%) 0.000100970 - 1.937303150
78 RY*(3)H6 s(0.00%)p1.00(100.00%) 0.000087602 - 1.816377202
79 RY*(4)H6 s(16.96%)p4.90(83.04%) 0.000063891 - 2.045187365
80 RY*(5)H6 s(10.13%)p8.87(89.87%) 0.000009730 - 2.697564472
81 RY*(1)H7 s(93.79%)p0.07(6.21%) 0.000944228 - 0.648014149
82 RY*(2)H7 s(79.16%)p0.26(20.84%) 0.000100970 - 1.937303149
83 RY*(3)H7 s(0.00%)p1.00(100.00%) 0.000087602 - 1.816377202
84 RY*(4)H7 s(16.96%)p4.90(83.04%) 0.000063891 - 2.045187365
85 RY*(5)H7 s(10.13%)p8.87(89.87%) 0.000009730 - 2.697564472
86 RY*(1)H8 s(93.79%)p0.07(6.21%) 0.000944228 - 0.648014149
87 RY*(2)H8 s(79.16%)p0.26(20.84%) 0.000100970 - 1.937303149
88 RY*(3)H8 s(0.00%)p1.00(100.00%) 0.000087602 - 1.816377202
89 RY*(4)H8 s(16.96%)p4.90(83.04%) 0.000063891 - 2.045187365
90 RY*(5)H8 s(10.13%)p8.87(89.87%) 0.000009730 - 2.697564472

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy () Actions
1 BD(1)C1-C2 2462, 2463 1.997328147 - -0.607104365
2 BD(1)C1-H6 2464, 2465 1.989881977 - -0.491184713
3 BD(1)C1-H7 2466, 2467 1.989881978 - -0.491184713
4 BD(1)C1-H8 2468, 2469 1.989881978 - -0.491184713
5 BD(1)C2-H3 2470, 2471 1.989881977 - -0.491184713
6 BD(1)C2-H4 2472, 2473 1.989881978 - -0.491184713
7 BD(1)C2-H5 2474, 2475 1.989881978 - -0.491184713
8 CR(1)C1 2476 1.999412898 - -10.018795712
9 CR(1)C2 2477 1.999412898 - -10.018795712
10 RY*(1)C1 2478 0.001094398 - 0.851600778
11 RY*(2)C1 2479 0.001094398 - 0.851600778
12 RY*(3)C1 2480 0.000658158 - 1.185518275
13 RY*(4)C1 2481 0.000163112 - 0.647683177
14 RY*(5)C1 2482 0.000000000 - 0.335403585
15 RY*(6)C1 2483 -0.000000000 - 2.947279446
16 RY*(7)C1 2484 0.000000000 - 23.279789754
17 RY*(8)C1 2485 0.000000000 - 0.335403585
18 RY*(9)C1 2486 0.000000000 - 2.947279446
19 RY*(10)C1 2487 0.000000077 - 0.742306833
20 RY*(11)C1 2488 0.000002087 - 0.359926945
21 RY*(12)C1 2489 0.000000277 - 2.171381695
22 RY*(13)C1 2490 0.000000000 - 2.800098414
23 RY*(14)C1 2491 0.000000000 - 2.121439412
24 RY*(15)C1 2492 -0.000000000 - 2.299968712
25 RY*(16)C1 2493 -0.000000000 - 2.106518510
26 RY*(17)C1 2494 0.000000000 - 2.314012304
27 RY*(18)C1 2495 -0.000000000 - 2.107456359
28 RY*(19)C1 2496 -0.000000000 - 2.789402244
29 RY*(20)C1 2497 -0.000000000 - 2.117154141
30 RY*(21)C1 2498 0.000000364 - 2.733139220
31 RY*(22)C1 2499 0.000001158 - 2.401395497
32 RY*(1)C2 2500 0.001094398 - 0.851600778
33 RY*(2)C2 2501 0.001094398 - 0.851600778
34 RY*(3)C2 2502 0.000658158 - 1.185518275
35 RY*(4)C2 2503 0.000163112 - 0.647683177
36 RY*(5)C2 2504 -0.000000000 - 0.335403585
37 RY*(6)C2 2505 0.000000000 - 2.947279447
38 RY*(7)C2 2506 0.000000000 - 23.279789754
39 RY*(8)C2 2507 -0.000000000 - 0.335403585
40 RY*(9)C2 2508 0.000000000 - 2.947279447
41 RY*(10)C2 2509 0.000000077 - 0.742306833
42 RY*(11)C2 2510 0.000002087 - 0.359926944
43 RY*(12)C2 2511 0.000000277 - 2.171381696
44 RY*(13)C2 2512 0.000000000 - 2.800098414
45 RY*(14)C2 2513 0.000000000 - 2.121439412
46 RY*(15)C2 2514 0.000000000 - 2.299968712
47 RY*(16)C2 2515 0.000000000 - 2.106518510
48 RY*(17)C2 2516 -0.000000000 - 2.314012304
49 RY*(18)C2 2517 -0.000000000 - 2.107456359
50 RY*(19)C2 2518 0.000000000 - 2.789402244
51 RY*(20)C2 2519 0.000000000 - 2.117154141
52 RY*(21)C2 2520 0.000000364 - 2.733139220
53 RY*(22)C2 2521 0.000001158 - 2.401395497
54 RY*(1)H3 2522 0.000944228 - 0.648014149
55 RY*(2)H3 2523 0.000100970 - 1.937303150
56 RY*(3)H3 2524 0.000087602 - 1.816377202
57 RY*(4)H3 2525 0.000063891 - 2.045187365
58 RY*(5)H3 2526 0.000009730 - 2.697564472
59 RY*(1)H4 2527 0.000944228 - 0.648014149
60 RY*(2)H4 2528 0.000100970 - 1.937303149
61 RY*(3)H4 2529 0.000087602 - 1.816377202
62 RY*(4)H4 2530 0.000063891 - 2.045187365
63 RY*(5)H4 2531 0.000009730 - 2.697564472
64 RY*(1)H5 2532 0.000944228 - 0.648014149
65 RY*(2)H5 2533 0.000100970 - 1.937303149
66 RY*(3)H5 2534 0.000087602 - 1.816377202
67 RY*(4)H5 2535 0.000063891 - 2.045187365
68 RY*(5)H5 2536 0.000009730 - 2.697564472
69 RY*(1)H6 2537 0.000944228 - 0.648014149
70 RY*(2)H6 2538 0.000100970 - 1.937303150
71 RY*(3)H6 2539 0.000087602 - 1.816377202
72 RY*(4)H6 2540 0.000063891 - 2.045187365
73 RY*(5)H6 2541 0.000009730 - 2.697564472
74 RY*(1)H7 2542 0.000944228 - 0.648014149
75 RY*(2)H7 2543 0.000100970 - 1.937303149
76 RY*(3)H7 2544 0.000087602 - 1.816377202
77 RY*(4)H7 2545 0.000063891 - 2.045187365
78 RY*(5)H7 2546 0.000009730 - 2.697564472
79 RY*(1)H8 2547 0.000944228 - 0.648014149
80 RY*(2)H8 2548 0.000100970 - 1.937303149
81 RY*(3)H8 2549 0.000087602 - 1.816377202
82 RY*(4)H8 2550 0.000063891 - 2.045187365
83 RY*(5)H8 2551 0.000009730 - 2.697564472
84 BD*(1)C1-C2 0.001036489 - 0.393510289
85 BD*(1)C1-H6 0.008375186 - 0.404407065
86 BD*(1)C1-H7 0.008375186 - 0.404407065
87 BD*(1)C1-H8 0.008375186 - 0.404407065
88 BD*(1)C2-H3 0.008375186 - 0.404407065
89 BD*(1)C2-H4 0.008375186 - 0.404407065
90 BD*(1)C2-H5 0.008375186 - 0.404407065

Quote

WE MIGHT AS WELL ATTEMPT TO INTRODUCE A NEW PLANET INTO THE SOLAR SYSTEM, OR TO ANNIHILATE ONE ALREADYIN EXISTENCE, AS TO CREATE OR DESTROY A PARTICLE OF HYDROGEN. ALL THE CHANGES WE CAN PRODUCE CONSIST IN SEPARATING PARTICLES THAT ARE IN A STATE OF ... COMBINATION, AND JOINING THOSE THAT WERE PREVIOUSLY AT A DISTANCE. -- JOHN DALTON, 1810