CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2H	¹A_G

Energy calculated at CCD/6-31G*

	hartrees
Energy at 0K	-570.976813
Energy at 298.15K	-570.987835
HF Energy	-569.095633
Nuclear repulsion energy	749.383907

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at CCD/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3255	3080	0.00
2	A_g	3235	3062	0.00
3	A_g	3225	3053	0.00
4	A_g	3215	3043	0.00
5	A_g	3205	3033	0.00
6	A_g	1703	1612	0.00
7	A_g	1698	1608	0.00
8	A_g	1635	1548	0.00
9	A_g	1558	1475	0.00
10	A_g	1527	1445	0.00
11	A_g	1371	1298	0.00
12	A_g	1345	1273	0.00
13	A_g	1241	1175	0.00
14	A_g	1212	1147	0.00
15	A_g	1207	1142	0.00
16	A_g	1126	1066	0.00
17	A_g	1070	1012	0.00
18	A_g	1035	980	0.00
19	A_g	952	901	0.00
20	A_g	692	655	0.00
21	A_g	634	600	0.00
22	A_g	310	293	0.00
23	A_g	229	217	0.00
24	A_u	934	884	0.01
25	A_u	919	870	1.74
26	A_u	900	852	4.25
27	A_u	851	805	0.00
28	A_u	760	719	141.49
29	A_u	612	579	17.05
30	A_u	524	496	4.00
31	A_u	407	385	0.03
32	A_u	307	291	0.54
33	A_u	64	60	1.14
34	A_u	16	15	0.02
35	B_g	934	884	0.00
36	B_g	917	868	0.00
37	B_g	900	852	0.00
38	B_g	852	806	0.00
39	B_g	751	711	0.00
40	B_g	566	536	0.00
41	B_g	471	446	0.00
42	B_g	408	386	0.00
43	B_g	241	228	0.00
44	B_g	66	62	0.00
45	B_u	3255	3081	4.03
46	B_u	3235	3062	25.74
47	B_u	3225	3053	44.47
48	B_u	3215	3043	21.60
49	B_u	3204	3033	0.79
50	B_u	1703	1612	1.64
51	B_u	1690	1599	4.62
52	B_u	1565	1482	21.97
53	B_u	1525	1443	14.11
54	B_u	1367	1294	2.81
55	B_u	1340	1268	7.79
56	B_u	1282	1214	10.93
57	B_u	1213	1148	12.62
58	B_u	1205	1141	9.92
59	B_u	1130	1069	9.14
60	B_u	1070	1013	12.37
61	B_u	1034	979	4.68
62	B_u	849	803	0.08
63	B_u	640	606	0.41
64	B_u	553	524	2.25
65	B_u	538	509	15.46
66	B_u	88	83	1.49

Unscaled Zero Point Vibrational Energy (zpe) 41999.8 cm^-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 39752.8 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at CCD/6-31G*

A	B	C
0.09117	0.00974	0.00880

See section I.F.4 to change rotational constant units

Geometric Data calculated at CCD/6-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.011	0.628
N2	0.011	-0.628
C3	1.288	1.234
C4	-1.288	-1.234
C5	1.288	2.629
C6	-1.288	-2.629
C7	2.495	0.522
C8	-2.495	-0.522
C9	2.497	3.326
C10	-2.497	-3.326
C11	3.696	1.224
C12	-3.696	-1.224
C13	3.701	2.624
C14	-3.701	-2.624
H15	0.333	3.150
H16	-0.333	-3.150
H17	2.476	-0.564
H18	-2.476	0.564
H19	2.497	4.414
H20	-2.497	-4.414
H21	4.638	0.679
H22	-4.638	-0.679
H23	4.647	3.163
H24	-4.647	-3.163

Atom - Atom Distances (Å)

	N1	N2	C3	C4	C5	C6	C7	C8	C9	C10	C11	C12	C13	C14	H15	H16	H17	H18	H19	H20	H21	H22	H23	H24
N1		1.2557	1.4334	2.2572	2.3860	3.4982	2.5086	2.7372	3.6837	4.6699	3.7546	4.1238	4.2153	4.9185	2.5459	3.7917	2.7576	2.4654	4.5415	5.6211	4.6496	4.8079	5.3036	5.9885
N2	1.2557		2.2572	1.4334	3.4982	2.3860	2.7372	2.5086	4.6699	3.6837	4.1238	3.7546	4.9185	4.2153	3.7917	2.5459	2.4654	2.7576	5.6211	4.5415	4.8079	4.6496	5.9885	5.3036
C3	1.4334	2.2572		3.5669	1.3954	4.6429	1.4016	4.1706	2.4162	5.9256	2.4080	5.5567	2.7854	6.3067	2.1413	4.6740	2.1546	3.8227	3.4023	6.7985	3.3960	6.2270	3.8740	7.3862
C4	2.2572	1.4334	3.5669		4.6429	1.3954	4.1706	1.4016	5.9256	2.4162	5.5567	2.4080	6.3067	2.7854	4.6740	2.1413	3.8227	2.1546	6.7985	3.4023	6.2270	3.3960	7.3862	3.8740
C5	2.3860	3.4982	1.3954	4.6429		5.8553	2.4286	4.9236	1.3954	7.0558	2.7880	6.2995	2.4137	7.2449	1.0879	6.0024	3.4068	4.2931	2.1557	7.9956	3.8767	6.7868	3.4015	8.2930
C6	3.4982	2.3860	4.6429	1.3954	5.8553		4.9236	2.4286	7.0558	1.3954	6.2995	2.7880	7.2449	2.4137	6.0024	1.0879	4.2931	3.4068	7.9956	2.1557	6.7868	3.8767	8.2930	3.4015
C7	2.5086	2.7372	1.4016	4.1706	2.4286	4.9236		5.0985	2.8036	6.3029	1.3907	6.4325	2.4234	6.9495	3.4035	4.6351	1.0860	4.9711	3.8920	7.0203	2.1487	7.2338	3.4068	8.0370
C8	2.7372	2.5086	4.1706	1.4016	4.9236	2.4286	5.0985		6.3029	2.8036	6.4325	1.3907	6.9495	2.4234	4.6351	3.4035	4.9711	1.0860	7.0203	3.8920	7.2338	2.1487	8.0370	3.4068
C9	3.6837	4.6699	2.4162	5.9256	1.3954	7.0558	2.8036	6.3029		8.3174	2.4196	7.6844	1.3941	8.5917	2.1712	7.0672	3.8895	5.6882	1.0884	9.2108	3.4045	8.1821	2.1564	9.6510
C10	4.6699	3.6837	5.9256	2.4162	7.0558	1.3954	6.3029	2.8036	8.3174		7.6844	2.4196	8.5917	1.3941	7.0672	2.1712	5.6882	3.8895	9.2108	1.0884	8.1821	3.4045	9.6510	2.1564
C11	3.7546	4.1238	2.4080	5.5567	2.7880	6.2995	1.3907	6.4325	2.4196	7.6844		7.7864	1.3999	8.3382	3.8756	5.9468	2.1644	6.2068	3.4079	8.3746	1.0887	8.5484	2.1599	9.4261
C12	4.1238	3.7546	5.5567	2.4080	6.2995	2.7880	6.4325	1.3907	7.6844	2.4196	7.7864		8.3382	1.3999	5.9468	3.8756	6.2068	2.1644	8.3746	3.4079	8.5484	1.0887	9.4261	2.1599
C13	4.2153	4.9185	2.7854	6.3067	2.4137	7.2449	2.4234	6.9495	1.3941	8.5917	1.3999	8.3382		9.0743	3.4096	7.0439	3.4152	6.5117	2.1578	9.3782	2.1588	8.9698	1.0886	10.1582
C14	4.9185	4.2153	6.3067	2.7854	7.2449	2.4137	6.9495	2.4234	8.5917	1.3941	8.3382	1.3999	9.0743		7.0439	3.4096	6.5117	3.4152	9.3782	2.1578	8.9698	2.1588	10.1582	1.0886
H15	2.5459	3.7917	2.1413	4.6740	1.0879	6.0024	3.4035	4.6351	2.1712	7.0672	3.8756	5.9468	3.4096	7.0439		6.3357	4.2879	3.8182	2.5059	8.0762	4.9643	6.2748	4.3144	8.0411
H16	3.7917	2.5459	4.6740	2.1413	6.0024	1.0879	4.6351	3.4035	7.0672	2.1712	5.9468	3.8756	7.0439	3.4096	6.3357		3.8182	4.2879	8.0762	2.5059	6.2748	4.9643	8.0411	4.3144
H17	2.7576	2.4654	2.1546	3.8227	3.4068	4.2931	1.0860	4.9711	3.8895	5.6882	2.1644	6.2068	3.4152	6.5117	4.2879	3.8182		5.0782	4.9778	6.2889	2.4940	7.1148	4.3133	7.5824
H18	2.4654	2.7576	3.8227	2.1546	4.2931	3.4068	4.9711	1.0860	5.6882	3.8895	6.2068	2.1644	6.5117	3.4152	3.8182	4.2879	5.0782		6.2889	4.9778	7.1148	2.4940	7.5824	4.3133
H19	4.5415	5.6211	3.4023	6.7985	2.1557	7.9956	3.8920	7.0203	1.0884	9.2108	3.4079	8.3746	2.1578	9.3782	2.5059	8.0762	4.9778	6.2889		10.1424	4.3055	8.7661	2.4878	10.4138
H20	5.6211	4.5415	6.7985	3.4023	7.9956	2.1557	7.0203	3.8920	9.2108	1.0884	8.3746	3.4079	9.3782	2.1578	8.0762	2.5059	6.2889	4.9778	10.1424		8.7661	4.3055	10.4138	2.4878
H21	4.6496	4.8079	3.3960	6.2270	3.8767	6.7868	2.1487	7.2338	3.4045	8.1821	1.0887	8.5484	2.1588	8.9698	4.9643	6.2748	2.4940	7.1148	4.3055	8.7661		9.3751	2.4842	10.0488
H22	4.8079	4.6496	6.2270	3.3960	6.7868	3.8767	7.2338	2.1487	8.1821	3.4045	8.5484	1.0887	8.9698	2.1588	6.2748	4.9643	7.1148	2.4940	8.7661	4.3055	9.3751		10.0488	2.4842
H23	5.3036	5.9885	3.8740	7.3862	3.4015	8.2930	3.4068	8.0370	2.1564	9.6510	2.1599	9.4261	1.0886	10.1582	4.3144	8.0411	4.3133	7.5824	2.4878	10.4138	2.4842	10.0488		11.2430
H24	5.9885	5.3036	7.3862	3.8740	8.2930	3.4015	8.0370	3.4068	9.6510	2.1564	9.4261	2.1599	10.1582	1.0886	8.0411	4.3144	7.5824	4.3133	10.4138	2.4878	10.0488	2.4842	11.2430

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	113.991	N1	C3	C5	115.011
N1	C3	C7	124.471	N2	N1	C3	113.991
N2	C4	C6	115.011	N2	C4	C8	124.471
C3	C5	C9	119.944	C3	C5	H15	118.620
C3	C7	C11	119.167	C3	C7	H17	119.490
C4	C6	C10	119.944	C4	C6	H16	118.620
C4	C8	C12	119.167	C4	C8	H18	119.490
C5	C3	C7	120.518	C5	C9	C13	119.831
C5	C9	H19	119.932	C6	C4	C8	120.518
C6	C10	C14	119.831	C6	C10	H20	119.932
C7	C11	C13	120.549	C7	C11	H21	119.637
C8	C12	C14	120.549	C8	C12	H22	119.637
C9	C5	H15	121.437	C9	C13	C11	119.992
C9	C13	H23	120.084	C10	C6	H16	121.437
C10	C14	C12	119.992	C10	C14	H24	120.084
C11	C7	H17	121.343	C11	C13	H23	119.925
C12	C8	H18	121.343	C12	C14	H24	119.925
C13	C9	H19	120.237	C13	C11	H21	119.814
C14	C10	H20	120.237	C14	C12	H22	119.814

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: CCD/6-31G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C12H10N2 (azobenzene)

using model chemistry: CCD/6-31G*

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)