CCCBDB calculation results Page

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

Energy calculated at CCD/6-311G*

	hartrees
Energy at 0K	-571.155214
Energy at 298.15K	-571.166216
HF Energy	-569.197444
Nuclear repulsion energy	748.888172

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3238	3093	0.00
2	A_g	3218	3073	0.00
3	A_g	3208	3064	0.00
4	A_g	3197	3054	0.00
5	A_g	3186	3043	0.00
6	A_g	1687	1612	0.00
7	A_g	1679	1603	0.00
8	A_g	1635	1561	0.00
9	A_g	1541	1472	0.00
10	A_g	1508	1441	0.00
11	A_g	1358	1297	0.00
12	A_g	1328	1268	0.00
13	A_g	1229	1174	0.00
14	A_g	1199	1145	0.00
15	A_g	1185	1132	0.00
16	A_g	1110	1060	0.00
17	A_g	1056	1009	0.00
18	A_g	1024	978	0.00
19	A_g	948	905	0.00
20	A_g	686	655	0.00
21	A_g	628	600	0.00
22	A_g	309	295	0.00
23	A_g	229	219	0.00
24	A_u	931	889	0.48
25	A_u	906	866	8.48
26	A_u	892	852	0.97
27	A_u	844	806	0.00
28	A_u	763	728	147.93
29	A_u	615	587	44.02
30	A_u	507	484	3.21
31	A_u	406	387	0.04
32	A_u	305	292	0.39
33	A_u	64	61	1.33
34	A_u	11	11	0.02
35	B_g	933	892	0.00
36	B_g	904	864	0.00
37	B_g	891	851	0.00
38	B_g	845	807	0.00
39	B_g	753	719	0.00
40	B_g	568	542	0.00
41	B_g	469	448	0.00
42	B_g	407	389	0.00
43	B_g	239	229	0.00
44	B_g	60	57	0.00
45	B_u	3239	3093	3.87
46	B_u	3217	3073	25.95
47	B_u	3208	3064	46.69
48	B_u	3197	3054	22.05
49	B_u	3186	3043	0.67
50	B_u	1684	1608	2.31
51	B_u	1669	1594	4.72
52	B_u	1548	1478	26.03
53	B_u	1506	1438	15.97
54	B_u	1354	1293	3.01
55	B_u	1322	1262	7.31
56	B_u	1272	1215	10.76
57	B_u	1197	1143	13.25
58	B_u	1183	1130	6.60
59	B_u	1114	1064	11.26
60	B_u	1056	1009	14.88
61	B_u	1022	976	4.73
62	B_u	842	804	0.10
63	B_u	634	606	0.43
64	B_u	550	525	1.54
65	B_u	536	512	16.26
66	B_u	89	85	1.51

Unscaled Zero Point Vibrational Energy (zpe) 41659.5 cm^-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 39789.0 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/6-311G*

A	B	C
0.09107	0.00973	0.00879

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

Geometric Data calculated at CCD/6-311G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.011	0.624
N2	0.011	-0.624
C3	1.286	1.234
C4	-1.286	-1.234
C5	1.286	2.631
C6	-1.286	-2.631
C7	2.497	0.524
C8	-2.497	-0.524
C9	2.497	3.331
C10	-2.497	-3.331
C11	3.699	1.227
C12	-3.699	-1.227
C13	3.704	2.629
C14	-3.704	-2.629
H15	0.331	3.151
H16	-0.331	-3.151
H17	2.479	-0.561
H18	-2.479	0.561
H19	2.494	4.419
H20	-2.494	-4.419
H21	4.641	0.682
H22	-4.641	-0.682
H23	4.648	3.169
H24	-4.648	-3.169

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		1.2473	1.4329	2.2529	2.3901	3.4957	2.5092	2.7380	3.6899	4.6707	3.7587	4.1268	4.2215	4.9215	2.5504	3.7881	2.7570	2.4690	4.5473	5.6207	4.6522	4.8110	5.3094	5.9914
N2	1.2473		2.2529	1.4329	3.4957	2.3901	2.7380	2.5092	4.6707	3.6899	4.1268	3.7587	4.9215	4.2215	3.7881	2.5504	2.4690	2.7570	5.6207	4.5473	4.8110	4.6522	5.9914	5.3094
C3	1.4329	2.2529		3.5639	1.3973	4.6425	1.4034	4.1709	2.4214	5.9279	2.4134	5.5594	2.7919	6.3103	2.1417	4.6734	2.1551	3.8244	3.4065	6.7999	3.4003	6.2289	3.8801	7.3895
C4	2.2529	1.4329	3.5639		4.6425	1.3973	4.1709	1.4034	5.9279	2.4214	5.5594	2.4134	6.3103	2.7919	4.6734	2.1417	3.8244	2.1551	6.7999	3.4065	6.2289	3.4003	7.3895	3.8801
C5	2.3901	3.4957	1.3973	4.6425		5.8574	2.4297	4.9261	1.3978	7.0607	2.7915	6.3042	2.4174	7.2508	1.0875	6.0041	3.4075	4.2969	2.1575	7.9995	3.8797	6.7907	3.4049	8.2988
C6	3.4957	2.3901	4.6425	1.3973	5.8574		4.9261	2.4297	7.0607	1.3978	6.3042	2.7915	7.2508	2.4174	6.0041	1.0875	4.2969	3.4075	7.9995	2.1575	6.7907	3.8797	8.2988	3.4049
C7	2.5092	2.7380	1.4034	4.1709	2.4297	4.9261		5.1020	2.8066	6.3080	1.3931	6.4386	2.4268	6.9563	3.4043	4.6371	1.0852	4.9756	3.8945	7.0243	2.1504	7.2389	3.4101	8.0433
C8	2.7380	2.5092	4.1709	1.4034	4.9261	2.4297	5.1020		6.3080	2.8066	6.4386	1.3931	6.9563	2.4268	4.6371	3.4043	4.9756	1.0852	7.0243	3.8945	7.2389	2.1504	8.0433	3.4101
C9	3.6899	4.6707	2.4214	5.9279	1.3978	7.0607	2.8066	6.3080		8.3250	2.4230	7.6918	1.3963	8.6004	2.1728	7.0717	3.8917	5.6945	1.0879	9.2175	3.4079	8.1884	2.1579	9.6594
C10	4.6707	3.6899	5.9279	2.4214	7.0607	1.3978	6.3080	2.8066	8.3250		7.6918	2.4230	8.6004	1.3963	7.0717	2.1728	5.6945	3.8917	9.2175	1.0879	8.1884	3.4079	9.6594	2.1579
C11	3.7587	4.1268	2.4134	5.5594	2.7915	6.3042	1.3931	6.4386	2.4230	7.6918		7.7950	1.4021	8.3474	3.8787	5.9510	2.1649	6.2140	3.4112	8.3808	1.0882	8.5561	2.1618	9.4348
C12	4.1268	3.7587	5.5594	2.4134	6.3042	2.7915	6.4386	1.3931	7.6918	2.4230	7.7950		8.3474	1.4021	5.9510	3.8787	6.2140	2.1649	8.3808	3.4112	8.5561	1.0882	9.4348	2.1618
C13	4.2215	4.9215	2.7919	6.3103	2.4174	7.2508	2.4268	6.9563	1.3963	8.6004	1.4021	8.3474		9.0845	3.4127	7.0494	3.4173	6.5196	2.1597	9.3857	2.1609	8.9780	1.0882	10.1680
C14	4.9215	4.2215	6.3103	2.7919	7.2508	2.4174	6.9563	2.4268	8.6004	1.3963	8.3474	1.4021	9.0845		7.0494	3.4127	6.5196	3.4173	9.3857	2.1597	8.9780	2.1609	10.1680	1.0882
H15	2.5504	3.7881	2.1417	4.6734	1.0875	6.0041	3.4043	4.6371	2.1728	7.0717	3.8787	5.9510	3.4127	7.0494		6.3367	4.2885	3.8217	2.5072	8.0798	4.9669	6.2784	4.3173	8.0465
H16	3.7881	2.5504	4.6734	2.1417	6.0041	1.0875	4.6371	3.4043	7.0717	2.1728	5.9510	3.8787	7.0494	3.4127	6.3367		3.8217	4.2885	8.0798	2.5072	6.2784	4.9669	8.0465	4.3173
H17	2.7570	2.4690	2.1551	3.8244	3.4075	4.2969	1.0852	4.9756	3.8917	5.6945	2.1649	6.2140	3.4173	6.5196	4.2885	3.8217		5.0832	4.9796	6.2941	2.4941	7.1211	4.3155	7.5898
H18	2.4690	2.7570	3.8244	2.1551	4.2969	3.4075	4.9756	1.0852	5.6945	3.8917	6.2140	2.1649	6.5196	3.4173	3.8217	4.2885	5.0832		6.2941	4.9796	7.1211	2.4941	7.5898	4.3155
H19	4.5473	5.6207	3.4065	6.7999	2.1575	7.9995	3.8945	7.0243	1.0879	9.2175	3.4112	8.3808	2.1597	9.3857	2.5072	8.0798	4.9796	6.2941		10.1481	4.3091	8.7712	2.4900	10.4212
H20	5.6207	4.5473	6.7999	3.4065	7.9995	2.1575	7.0243	3.8945	9.2175	1.0879	8.3808	3.4112	9.3857	2.1597	8.0798	2.5072	6.2941	4.9796	10.1481		8.7712	4.3091	10.4212	2.4900
H21	4.6522	4.8110	3.4003	6.2289	3.8797	6.7907	2.1504	7.2389	3.4079	8.1884	1.0882	8.5561	2.1609	8.9780	4.9669	6.2784	2.4941	7.1211	4.3091	8.7712		9.3820	2.4873	10.0565
H22	4.8110	4.6522	6.2289	3.4003	6.7907	3.8797	7.2389	2.1504	8.1884	3.4079	8.5561	1.0882	8.9780	2.1609	6.2784	4.9669	7.1211	2.4941	8.7712	4.3091	9.3820		10.0565	2.4873
H23	5.3094	5.9914	3.8801	7.3895	3.4049	8.2988	3.4101	8.0433	2.1579	9.6594	2.1618	9.4348	1.0882	10.1680	4.3173	8.0465	4.3155	7.5898	2.4900	10.4212	2.4873	10.0565		11.2524
H24	5.9914	5.3094	7.3895	3.8801	8.2988	3.4049	8.0433	3.4101	9.6594	2.1579	9.4348	2.1618	10.1680	1.0882	8.0465	4.3173	7.5898	4.3155	10.4212	2.4900	10.0565	2.4873	11.2524

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	114.221	N1	C3	C5	115.229
N1	C3	C7	124.424	N2	N1	C3	114.221
N2	C4	C6	115.229	N2	C4	C8	124.424
C3	C5	C9	120.062	C3	C5	H15	118.535
C3	C7	C11	119.314	C3	C7	H17	119.441
C4	C6	C10	120.062	C4	C6	H16	118.535
C4	C8	C12	119.314	C4	C8	H18	119.441
C5	C3	C7	120.347	C5	C9	C13	119.809
C5	C9	H19	119.923	C6	C4	C8	120.347
C6	C10	C14	119.809	C6	C10	H20	119.923
C7	C11	C13	120.502	C7	C11	H21	119.631
C8	C12	C14	120.502	C8	C12	H22	119.631
C9	C5	H15	121.403	C9	C13	C11	119.966
C9	C13	H23	120.080	C10	C6	H16	121.403
C10	C14	C12	119.966	C10	C14	H24	120.080
C11	C7	H17	121.245	C11	C13	H23	119.953
C12	C8	H18	121.245	C12	C14	H24	119.953
C13	C9	H19	120.268	C13	C11	H21	119.867
C14	C10	H20	120.268	C14	C12	H22	119.867

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: CCD/6-311G*

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/6-311G*

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)