WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)
Method	B3LYP
Stoichiometry	N₂O
Symmetry	C*V
Basis	6-311+G(2d,p)
RB3LYP Energy	-184.724303615 Hartree
Dipole Moment	0.1013 Debye
Server	class (386999)
CPU time	70.6 sec

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	0.0000000	0.00000000000
b	12.6537670	0.42208423402
c	12.6537670	0.42208423402

Partial Charges

Atom	Symbol	Charge
1	N	0.328571
2	N	-0.107504
3	O	-0.221067

Molecular Orbitals


Orbital	Symmetry	Occupancy	Spin	Energy ()	Actions
1	-	2	-	-19.23292
2	-	2	-	-14.55082
3	-	2	-	-14.41989
4	-	2	-	-1.2568
5	-	2	-	-1.1035
6	-	2	-	-0.61516
7	-	2	-	-0.57474
8	-	2	-	-0.57474
9	-	2	-	-0.48889
10	-	2	-	-0.3551
11	-	2	-	-0.3551
12	-	0	-	-0.02986
13	-	0	-	-0.02986
14	-	0	-	0.00172
15	-	0	-	0.07981
16	-	0	-	0.09136
17	-	0	-	0.09136
18	-	0	-	0.1354
19	-	0	-	0.15481
20	-	0	-	0.15481
21	-	0	-	0.16594
22	-	0	-	0.22744
23	-	0	-	0.25636
24	-	0	-	0.25636
25	-	0	-	0.31637
26	-	0	-	0.35042
27	-	0	-	0.58287
28	-	0	-	0.68263
29	-	0	-	0.68263
30	-	0	-	0.7617
31	-	0	-	0.7617
32	-	0	-	0.78185
33	-	0	-	0.78185
34	-	0	-	0.78991
35	-	0	-	0.85703
36	-	0	-	1.01291
37	-	0	-	1.0364
38	-	0	-	1.0364
39	-	0	-	1.06193
40	-	0	-	1.08459
41	-	0	-	1.08459
42	-	0	-	1.1274
43	-	0	-	1.1274
44	-	0	-	1.18935
45	-	0	-	1.58138
46	-	0	-	1.58138
47	-	0	-	1.63906
48	-	0	-	1.68547
49	-	0	-	1.68547
50	-	0	-	1.94736
51	-	0	-	2.31505
52	-	0	-	2.31505
53	-	0	-	2.55237
54	-	0	-	2.68874
55	-	0	-	3.65355
56	-	0	-	3.65355
57	-	0	-	3.95903
58	-	0	-	3.95903
59	-	0	-	4.33137
60	-	0	-	4.42743
61	-	0	-	4.53668
62	-	0	-	4.53668
63	-	0	-	4.53744
64	-	0	-	4.53744
65	-	0	-	4.68432
66	-	0	-	4.72266
67	-	0	-	4.72266
68	-	0	-	5.01277
69	-	0	-	5.01277
70	-	0	-	5.1699
71	-	0	-	5.1699
72	-	0	-	5.90939
73	-	0	-	6.10163
74	-	0	-	6.65658
75	-	0	-	6.65658
76	-	0	-	6.92701
77	-	0	-	6.92701
78	-	0	-	7.22043
79	-	0	-	35.22797
80	-	0	-	36.04137
81	-	0	-	49.9703
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	N	0.41583
2	N	-0.08309
3	O	-0.33274

Natural Atomic Orbitals


Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	N1 Cor(1S)	1.999451077	-	-14.401815113
2	N1 Val(2S)	1.020984856	-	-0.480663238
3	N1 Ryd(3S)	0.000465867	-	0.609745536
4	N1 Ryd(4S)	0.000159293	-	0.706161659
5	N1 Ryd(5S)	0.000033453	-	33.874362336
6	N1 Val(2p)	1.209450372	-	-0.333937864
7	N1 Ryd(3p)	0.000736891	-	0.552227927
8	N1 Ryd(5p)	0.000052114	-	2.678586284
9	N1 Ryd(4p)	0.000076568	-	1.377126940
10	N1 Val(2p)	1.209450372	-	-0.333937864
11	N1 Ryd(3p)	0.000736891	-	0.552227927
12	N1 Ryd(5p)	0.000052114	-	2.678586284
13	N1 Ryd(4p)	0.000076568	-	1.377126940
14	N1 Val(2p)	1.109363415	-	-0.277381694
15	N1 Ryd(3p)	0.022884229	-	0.835899161
16	N1 Ryd(5p)	0.000401085	-	3.515900236
17	N1 Ryd(4p)	0.000121326	-	1.317247852
18	N1 Ryd(3d)	0.000000000	-	2.292382734
19	N1 Ryd(4d)	0.000000000	-	3.352398323
20	N1 Ryd(3d)	0.004213485	-	2.557946659
21	N1 Ryd(4d)	0.000085567	-	4.383010157
22	N1 Ryd(3d)	0.004213485	-	2.557946659
23	N1 Ryd(4d)	0.000085567	-	4.383010157
24	N1 Ryd(3d)	0.000000000	-	2.292382737
25	N1 Ryd(4d)	-0.000000000	-	3.352398287
26	N1 Ryd(3d)	0.000804016	-	3.595158804
27	N1 Ryd(4d)	0.000272251	-	4.578746744
28	N2 Cor(1S)	1.999596206	-	-14.200272873
29	N2 Val(2S)	1.631111232	-	-0.647988062
30	N2 Ryd(4S)	0.004589054	-	1.399943929
31	N2 Ryd(3S)	0.000315523	-	0.891609856
32	N2 Ryd(5S)	0.000001556	-	34.943187164
33	N2 Val(2p)	1.100800266	-	-0.231095810
34	N2 Ryd(4p)	0.002351795	-	0.620794583
35	N2 Ryd(5p)	0.000011261	-	3.556455638
36	N2 Ryd(3p)	0.000010873	-	0.563412406
37	N2 Val(2p)	1.100800266	-	-0.231095810
38	N2 Ryd(4p)	0.002351795	-	0.620794583
39	N2 Ryd(5p)	0.000011261	-	3.556455638
40	N2 Ryd(3p)	0.000010873	-	0.563412406
41	N2 Val(2p)	1.215648509	-	-0.170861306
42	N2 Ryd(3p)	0.002155265	-	0.618276089
43	N2 Ryd(5p)	0.000167889	-	3.847420110
44	N2 Ryd(4p)	0.000078021	-	1.230144996
45	N2 Ryd(3d)	0.000000000	-	1.142583808
46	N2 Ryd(4d)	0.000000000	-	4.483933877
47	N2 Ryd(3d)	0.008151504	-	1.385967308
48	N2 Ryd(4d)	0.000178071	-	4.607284910
49	N2 Ryd(3d)	0.008151504	-	1.385967308
50	N2 Ryd(4d)	0.000178071	-	4.607284910
51	N2 Ryd(3d)	-0.000000000	-	1.142583811
52	N2 Ryd(4d)	-0.000000000	-	4.483933902
53	N2 Ryd(3d)	0.006282278	-	2.455203224
54	N2 Ryd(4d)	0.000134918	-	4.896705376
55	O3 Cor(1S)	1.999792572	-	-19.025400034
56	O3 Val(2S)	1.742236563	-	-0.936283392
57	O3 Ryd(4S)	0.001864551	-	1.826374595
58	O3 Ryd(3S)	0.000096384	-	1.154488332
59	O3 Ryd(5S)	0.000000101	-	49.426250088
60	O3 Val(2p)	1.667153323	-	-0.347420008
61	O3 Ryd(3p)	0.003137320	-	0.641394661
62	O3 Ryd(5p)	0.000005551	-	4.873142077
63	O3 Ryd(4p)	0.000005090	-	0.695581563
64	O3 Val(2p)	1.667153323	-	-0.347420008
65	O3 Ryd(3p)	0.003137320	-	0.641394661
66	O3 Ryd(5p)	0.000005551	-	4.873142077
67	O3 Ryd(4p)	0.000005090	-	0.695581563
68	O3 Val(2p)	1.237386152	-	-0.313882934
69	O3 Ryd(3p)	0.001542574	-	0.593283222
70	O3 Ryd(5p)	0.000094696	-	5.400149480
71	O3 Ryd(4p)	0.000053995	-	0.747113694
72	O3 Ryd(3d)	0.000000000	-	1.762484708
73	O3 Ryd(4d)	0.000000000	-	6.353378579
74	O3 Ryd(3d)	0.003520783	-	2.052325373
75	O3 Ryd(4d)	0.000059167	-	6.754963429
76	O3 Ryd(3d)	0.003520783	-	2.052325373
77	O3 Ryd(4d)	0.000059167	-	6.754963429
78	O3 Ryd(3d)	-0.000000000	-	1.762484715
79	O3 Ryd(4d)	-0.000000000	-	6.353378533
80	O3 Ryd(3d)	0.001756396	-	2.830968538
81	O3 Ryd(4d)	0.000154697	-	7.005072647

Natural Hybrid Orbitals


Orbital	Description	Occupancy	Spin	Energy ()	Actions
1	BD(1)N1(N2) 1s(54.59%)p0.83(45.38%)d0.00(0.03%)	1.122757083	-	-0.357625062
2	BD(1)N2(N1) 2s(31.36%)p2.17(68.11%)d0.02(0.52%)	0.890946540	-	-0.131737118
3	BD(2)N1(N2) 1s(0.00%)p1.00(99.93%)d0.00(0.07%)	1.209696148	-	-0.333299936
4	BD(2)N2(N1) 2s(0.00%)p1.00(99.40%)d0.01(0.60%)	1.108196150	-	-0.230164056
5	BD(3)N1(N2) 1s(0.00%)p1.00(99.93%)d0.00(0.07%)	1.209696148	-	-0.333299936
6	BD(3)N2(N1) 2s(0.00%)p1.00(99.40%)d0.01(0.60%)	1.108196150	-	-0.230164056
7	BD(1)N1(O3) 1s(45.32%)p1.21(54.62%)d0.00(0.06%)	1.012297395	-	-0.390702437
8	BD(1)O3(N1) 3s(24.26%)p3.11(75.57%)d0.01(0.17%)	1.007216505	-	-0.373992356
9	CR(1)N1 s(100.00%)	1.999452014	-	-14.401828368
10	CR(1)N2 s(100.00%)p0.00(0.00%)	1.999591639	-	-14.202196263
11	CR(1)O3 s(100.00%)p0.00(0.00%)	1.999791321	-	-19.026622166
12	LP(1)N2 s(68.89%)p0.45(31.03%)d0.00(0.08%)	1.968494304	-	-0.646533973
13	LP(1)O3 s(75.84%)p0.32(24.15%)d0.00(0.01%)	1.977256316	-	-0.856663458
14	LP(2)O3 s(0.00%)p1.00(99.80%)d0.00(0.20%)	1.670691410	-	-0.348378533
15	LP(3)O3 s(0.00%)p1.00(99.80%)d0.00(0.20%)	1.670691410	-	-0.348378533
16	RY*(1)N1 s(1.45%)p67.74(98.52%)d0.02(0.03%)	0.020099676	-	0.974098916
17	RY*(2)N1 s(0.00%)p1.00(2.10%)d46.65(97.90%)	0.004918850	-	2.420815949
18	RY*(3)N1 s(0.00%)p1.00(2.10%)d46.65(97.90%)	0.004918850	-	2.420815949
19	RY*(4)N1 s(27.91%)p0.12(3.22%)d2.47(68.87%)	0.000247328	-	8.395949751
20	RY*(5)N1 s(91.34%)p0.03(2.40%)d0.07(6.26%)	0.000059278	-	5.108079804
21	RY*(6)N1 s(5.23%)p17.19(89.97%)d0.92(4.80%)	0.000021102	-	1.158667632
22	RY*(7)N1 s(0.00%)p1.00(99.76%)d0.00(0.24%)	-0.000000000	-	0.559990924
23	RY*(8)N1 s(0.00%)p1.00(99.85%)d0.00(0.15%)	-0.000000000	-	2.682121626
24	RY*(9)N1 s(0.00%)p1.00(98.35%)d0.02(1.65%)	-0.000000000	-	1.393833497
25	RY*(10)N1 s(90.25%)p0.08(7.31%)d0.03(2.44%)	0.000000198	-	0.561621929
26	RY*(11)N1 s(1.25%)p78.56(97.87%)d0.71(0.88%)	0.000004348	-	3.703658672
27	RY*(12)N1 s(82.34%)p0.00(0.01%)d0.21(17.65%)	0.000000114	-	24.568035795
28	RY*(13)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	-	2.292382734
29	RY*(14)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	-	3.352398323
30	RY*(15)N1 s(0.00%)p1.00(99.76%)d0.00(0.24%)	0.000000000	-	0.559990924
31	RY*(16)N1 s(0.00%)p1.00(0.01%)d99.99(99.99%)	0.000000000	-	4.491498042
32	RY*(17)N1 s(0.00%)p1.00(99.85%)d0.00(0.15%)	0.000000000	-	2.682121626
33	RY*(18)N1 s(0.00%)p1.00(0.01%)d99.99(99.99%)	-0.000000000	-	4.491498042
34	RY*(19)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	-	2.292382737
35	RY*(20)N1 s(0.00%)p0.00(0.00%)d1.00(100.00%)	-0.000000000	-	3.352398287
36	RY*(21)N1 s(0.00%)p1.00(98.35%)d0.02(1.65%)	-0.000000000	-	1.393833497
37	RY*(22)N1 s(0.32%)p2.27(0.72%)d99.99(98.97%)	0.000002331	-	4.553405649
38	RY*(1)N2 s(0.00%)p1.00(82.90%)d0.21(17.10%)	0.003307618	-	0.865386807
39	RY*(2)N2 s(0.00%)p1.00(82.90%)d0.21(17.10%)	0.003307618	-	0.865386807
40	RY*(3)N2 s(75.82%)p0.31(23.82%)d0.00(0.36%)	0.000613862	-	1.834199561
41	RY*(4)N2 s(28.21%)p2.38(67.05%)d0.17(4.74%)	0.000311138	-	0.905465333
42	RY*(5)N2 s(18.52%)p1.48(27.37%)d2.92(54.11%)	0.000117064	-	2.878889987
43	RY*(6)N2 s(0.00%)p1.00(99.99%)d0.00(0.01%)	-0.000000000	-	0.546975783
44	RY*(7)N2 s(99.29%)p0.00(0.41%)d0.00(0.30%)	0.000000002	-	34.861859812
45	RY*(8)N2 s(0.00%)p1.00(99.98%)d0.00(0.02%)	-0.000000000	-	3.578068624
46	RY*(9)N2 s(0.00%)p1.00(99.99%)d0.00(0.01%)	0.000000000	-	0.546975783
47	RY*(10)N2 s(42.44%)p1.23(52.33%)d0.12(5.23%)	0.000002070	-	1.495642963
48	RY*(11)N2 s(10.74%)p4.88(52.41%)d3.43(36.85%)	0.000000048	-	2.518602562
49	RY*(12)N2 s(17.72%)p4.37(77.37%)d0.28(4.91%)	0.000003750	-	1.039735017
50	RY*(13)N2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	-	1.142583808
51	RY*(14)N2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	-	4.483933877
52	RY*(15)N2 s(0.00%)p1.00(12.19%)d7.20(87.81%)	-0.000000000	-	1.214876559
53	RY*(16)N2 s(0.00%)p1.00(5.54%)d17.04(94.46%)	-0.000000000	-	4.527675319
54	RY*(17)N2 s(0.00%)p1.00(12.19%)d7.20(87.81%)	0.000000000	-	1.214876559
55	RY*(18)N2 s(0.00%)p1.00(5.54%)d17.04(94.46%)	0.000000000	-	4.527675319
56	RY*(19)N2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	-0.000000000	-	1.142583811
57	RY*(20)N2 s(0.00%)p0.00(0.00%)d1.00(100.00%)	-0.000000000	-	4.483933902
58	RY*(21)N2 s(0.00%)p1.00(99.98%)d0.00(0.02%)	-0.000000000	-	3.578068624
59	RY*(22)N2 s(7.01%)p0.01(0.09%)d13.25(92.90%)	0.000000034	-	4.709440622
60	RY*(1)O3 s(0.00%)p1.00(94.88%)d0.05(5.12%)	0.003189824	-	0.769229640
61	RY*(2)O3 s(0.00%)p1.00(94.88%)d0.05(5.12%)	0.003189824	-	0.769229640
62	RY*(3)O3 s(23.68%)p3.22(76.15%)d0.01(0.17%)	0.000458213	-	0.991998364
63	RY*(4)O3 s(51.90%)p0.75(39.04%)d0.17(9.05%)	0.000223678	-	1.720445083
64	RY*(5)O3 s(13.40%)p6.43(86.10%)d0.04(0.51%)	0.000012048	-	1.271600810
65	RY*(6)O3 s(56.65%)p0.35(19.71%)d0.42(23.65%)	0.000005451	-	2.434138216
66	RY*(7)O3 s(18.73%)p0.33(6.19%)d4.01(75.08%)	0.000012115	-	2.441884217
67	RY*(8)O3 s(0.00%)p1.00(100.00%)d0.00(0.00%)	-0.000000000	-	4.879223391
68	RY*(9)O3 s(0.00%)p1.00(100.00%)d0.00(0.00%)	-0.000000000	-	0.675804805
69	RY*(10)O3 s(0.00%)p1.00(100.00%)d0.00(0.00%)	-0.000000000	-	4.879473529
70	RY*(11)O3 s(28.20%)p2.55(71.79%)d0.00(0.00%)	0.000003033	-	4.248006878
71	RY*(12)O3 s(0.00%)p1.00(100.00%)d0.00(0.00%)	-0.000000000	-	0.675904835
72	RY*(13)O3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	-	1.762484708
73	RY*(14)O3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	0.000000000	-	6.353378579
74	RY*(15)O3 s(0.00%)p1.00(4.42%)d21.61(95.58%)	0.000000000	-	2.013741342
75	RY*(16)O3 s(0.00%)p1.00(0.91%)d99.99(99.09%)	0.000000000	-	6.680016280
76	RY*(17)O3 s(0.00%)p1.00(4.42%)d21.61(95.58%)	-0.000000000	-	2.013741342
77	RY*(18)O3 s(0.00%)p1.00(0.91%)d99.99(99.09%)	0.000000000	-	6.680366449
78	RY*(19)O3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	-0.000000000	-	1.762484715
79	RY*(20)O3 s(0.00%)p0.00(0.00%)d1.00(100.00%)	-0.000000000	-	6.353378533
80	RY*(21)O3 s(99.90%)p0.00(0.08%)d0.00(0.03%)	0.000000001	-	49.434604784
81	RY*(22)O3 s(7.44%)p0.16(1.22%)d12.28(91.34%)	0.000000000	-	6.422733867

Natural Bond Orbitals


Orbital	Description	NHOs	Occupancy	Spin	Energy ()	Actions
1	BD(1)N1-N2	758, 759	1.998320363	-	-1.258546418
2	BD(2)N1-N2	760, 761	1.996810176	-	-0.508056142
3	BD(3)N1-N2	762, 763	1.996810176	-	-0.508056142
4	BD(1)N1-O3	764, 765	1.998280814	-	-1.213354146
5	CR(1)N1	766	1.999452014	-	-14.401828368
6	CR(1)N2	767	1.999591638	-	-14.202196255
7	CR(1)O3	768	1.999791321	-	-19.026622166
8	LP(1)N2	769	1.968494303	-	-0.646533973
9	LP(1)O3	770	1.977256316	-	-0.856663458
10	LP(2)O3	771	1.670691410	-	-0.348378533
11	LP(3)O3	772	1.670691410	-	-0.348378533
12	RY*(1)N1	773	0.020099676	-	0.974098916
13	RY*(2)N1	774	0.004918850	-	2.420815949
14	RY*(3)N1	775	0.004918850	-	2.420815949
15	RY*(4)N1	776	0.000247328	-	8.395949751
16	RY*(5)N1	777	0.000059278	-	5.108079804
17	RY*(6)N1	778	0.000021102	-	1.158667632
18	RY*(7)N1	779	-0.000000000	-	0.559990924
19	RY*(8)N1	780	-0.000000000	-	2.682121626
20	RY*(9)N1	781	-0.000000000	-	1.393833497
21	RY*(10)N1	782	0.000000198	-	0.561621929
22	RY*(11)N1	783	0.000004348	-	3.703658672
23	RY*(12)N1	784	0.000000114	-	24.568035795
24	RY*(13)N1	785	0.000000000	-	2.292382734
25	RY*(14)N1	786	0.000000000	-	3.352398323
26	RY*(15)N1	787	0.000000000	-	0.559990924
27	RY*(16)N1	788	0.000000000	-	4.491498042
28	RY*(17)N1	789	0.000000000	-	2.682121626
29	RY*(18)N1	790	-0.000000000	-	4.491498042
30	RY*(19)N1	791	0.000000000	-	2.292382737
31	RY*(20)N1	792	-0.000000000	-	3.352398287
32	RY*(21)N1	793	-0.000000000	-	1.393833497
33	RY*(22)N1	794	0.000002331	-	4.553405649
34	RY*(1)N2	795	0.003307618	-	0.865386807
35	RY*(2)N2	796	0.003307618	-	0.865386807
36	RY*(3)N2	797	0.000613862	-	1.834199561
37	RY*(4)N2	798	0.000311138	-	0.905465333
38	RY*(5)N2	799	0.000117064	-	2.878889987
39	RY*(6)N2	800	-0.000000000	-	0.546975783
40	RY*(7)N2	801	0.000000002	-	34.861859812
41	RY*(8)N2	802	-0.000000000	-	3.578068624
42	RY*(9)N2	803	0.000000000	-	0.546975783
43	RY*(10)N2	804	0.000002070	-	1.495642963
44	RY*(11)N2	805	0.000000048	-	2.518602562
45	RY*(12)N2	806	0.000003750	-	1.039735017
46	RY*(13)N2	807	0.000000000	-	1.142583808
47	RY*(14)N2	808	0.000000000	-	4.483933877
48	RY*(15)N2	809	-0.000000000	-	1.214876559
49	RY*(16)N2	810	-0.000000000	-	4.527675319
50	RY*(17)N2	811	0.000000000	-	1.214876559
51	RY*(18)N2	812	0.000000000	-	4.527675319
52	RY*(19)N2	813	-0.000000000	-	1.142583811
53	RY*(20)N2	814	-0.000000000	-	4.483933902
54	RY*(21)N2	815	-0.000000000	-	3.578068624
55	RY*(22)N2	816	0.000000034	-	4.709440622
56	RY*(1)O3	817	0.003189824	-	0.769229640
57	RY*(2)O3	818	0.003189824	-	0.769229640
58	RY*(3)O3	819	0.000458213	-	0.991998364
59	RY*(4)O3	820	0.000223678	-	1.720445083
60	RY*(5)O3	821	0.000012048	-	1.271600810
61	RY*(6)O3	822	0.000005451	-	2.434138216
62	RY*(7)O3	823	0.000012115	-	2.441884217
63	RY*(8)O3	824	-0.000000000	-	4.879223391
64	RY*(9)O3	825	-0.000000000	-	0.675804805
65	RY*(10)O3	826	0.000000000	-	4.879473529
66	RY*(11)O3	827	0.000003033	-	4.248006878
67	RY*(12)O3	828	-0.000000000	-	0.675904835
68	RY*(13)O3	829	0.000000000	-	1.762484708
69	RY*(14)O3	830	0.000000000	-	6.353378579
70	RY*(15)O3	831	0.000000000	-	2.013741342
71	RY*(16)O3	832	0.000000000	-	6.680016280
72	RY*(17)O3	833	-0.000000000	-	2.013741342
73	RY*(18)O3	834	-0.000000000	-	6.680366449
74	RY*(19)O3	835	-0.000000000	-	1.762484715
75	RY*(20)O3	836	-0.000000000	-	6.353378533
76	RY*(21)O3	837	0.000000001	-	49.434604784
77	RY*(22)O3	838	0.000000000	-	6.422733867
78	BD*(1)N1-N2		0.015383260	-	0.769184239
79	BD*(2)N1-N2		0.321082122	-	-0.055407850
80	BD*(3)N1-N2		0.321082122	-	-0.055407850
81	BD*(1)N1-O3		0.021233085	-	0.448659354

Quote

EVANS BOLDLY PUT 50 ATM. OF ETHYLENE IN A CELL WITH 25 ATM. OF OXYGEN. THE APPARATUS SUBSEQUENTLY BLEW UP, BUT LUCKILY NOT BEFORE HE OBTAINED THE SPECTRA SHOWN IN FIGURE 8. A.J.MERER AND R.S.MULLIKEN, CHEM.REV. 69, 645 (1969)