CCCBDB calculation results Page

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

Energy calculated at CID/6-31G*

	hartrees
Energy at 0K	-570.412467
Energy at 298.15K	-570.424321
HF Energy	-569.100285
Nuclear repulsion energy	755.662335

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 CID/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3390	3132	0.00
2	A_g	3370	3113	0.00
3	A_g	3360	3103	0.00
4	A_g	3348	3093	0.00
5	A_g	3337	3082	0.00
6	A_g	1819	1680	0.00
7	A_g	1781	1645	0.00
8	A_g	1761	1627	0.00
9	A_g	1632	1508	0.00
10	A_g	1598	1476	0.00
11	A_g	1438	1328	0.00
12	A_g	1375	1270	0.00
13	A_g	1300	1200	0.00
14	A_g	1265	1168	0.00
15	A_g	1245	1150	0.00
16	A_g	1172	1082	0.00
17	A_g	1114	1029	0.00
18	A_g	1077	995	0.00
19	A_g	996	920	0.00
20	A_g	721	666	0.00
21	A_g	662	611	0.00
22	A_g	323	299	0.00
23	A_g	238	220	0.00
24	A_u	1051	971	0.06
25	A_u	1041	962	0.13
26	A_u	1007	931	10.11
27	A_u	925	855	0.01
28	A_u	837	773	120.30
29	A_u	719	664	43.05
30	A_u	590	545	8.75
31	A_u	442	408	0.04
32	A_u	331	306	0.69
33	A_u	69	63	1.19
34	A_u	20	18	0.02
35	B_g	1052	971	0.00
36	B_g	1041	961	0.00
37	B_g	1004	928	0.00
38	B_g	926	856	0.00
39	B_g	821	758	0.00
40	B_g	699	646	0.00
41	B_g	516	477	0.00
42	B_g	444	410	0.00
43	B_g	268	247	0.00
44	B_g	89	83	0.00
45	B_u	3390	3132	4.71
46	B_u	3370	3113	26.49
47	B_u	3360	3103	51.59
48	B_u	3348	3093	23.58
49	B_u	3337	3082	0.96
50	B_u	1787	1651	1.34
51	B_u	1770	1635	5.30
52	B_u	1641	1515	29.28
53	B_u	1594	1472	17.05
54	B_u	1431	1322	2.52
55	B_u	1373	1268	5.80
56	B_u	1345	1242	15.77
57	B_u	1264	1168	15.25
58	B_u	1242	1147	10.77
59	B_u	1175	1086	8.02
60	B_u	1115	1030	9.13
61	B_u	1076	994	2.83
62	B_u	888	820	0.87
63	B_u	668	617	0.57
64	B_u	576	532	3.84
65	B_u	559	517	22.87
66	B_u	90	83	1.70

Unscaled Zero Point Vibrational Energy (zpe) 44306.3 cm^-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 40925.8 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 CID/6-31G*

A	B	C
0.09290	0.00988	0.00893

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

Geometric Data calculated at CID/6-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.002	0.615
N2	0.002	-0.615
C3	1.281	1.221
C4	-1.281	-1.221
C5	1.282	2.605
C6	-1.282	-2.605
C7	2.481	0.518
C8	-2.481	-0.518
C9	2.481	3.298
C10	-2.481	-3.298
C11	3.672	1.214
C12	-3.672	-1.214
C13	3.676	2.603
C14	-3.676	-2.603
H15	0.338	3.122
H16	-0.338	-3.122
H17	2.465	-0.556
H18	-2.465	0.556
H19	2.480	4.375
H20	-2.480	-4.375
H21	4.605	0.675
H22	-4.605	-0.675
H23	4.612	3.138
H24	-4.612	-3.138

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		1.2308	1.4189	2.2377	2.3685	3.4658	2.4853	2.7258	3.6555	4.6323	3.7227	4.1005	4.1812	4.8844	2.5300	3.7529	2.7315	2.4637	4.5049	5.5714	4.6074	4.7801	5.2583	5.9441
N2	1.2308		2.2377	1.4189	3.4658	2.3685	2.7258	2.4853	4.6323	3.6555	4.1005	3.7227	4.8844	4.1812	3.7529	2.5300	2.4637	2.7315	5.5714	4.5049	4.7801	4.6074	5.9441	5.2583
C3	1.4189	2.2377		3.5392	1.3843	4.6055	1.3909	4.1446	2.3987	5.8799	2.3911	5.5192	2.7655	6.2608	2.1222	4.6354	2.1357	3.8046	3.3740	6.7421	3.3684	6.1836	3.8429	7.3294
C4	2.2377	1.4189	3.5392		4.6055	1.3843	4.1446	1.3909	5.8799	2.3987	5.5192	2.3911	6.2608	2.7655	4.6354	2.1222	3.8046	2.1357	6.7421	3.3740	6.1836	3.3684	7.3294	3.8429
C5	2.3685	3.4658	1.3843	4.6055		5.8076	2.4067	4.8909	1.3844	7.0008	2.7649	6.2558	2.3939	7.1914	1.0765	5.9526	3.3755	4.2712	2.1366	7.9295	3.8422	6.7395	3.3716	8.2293
C6	3.4658	2.3685	4.6055	1.3843	5.8076		4.8909	2.4067	7.0008	1.3844	6.2558	2.7649	7.1914	2.3939	5.9526	1.0765	4.2712	3.3755	7.9295	2.1366	6.7395	3.8422	8.2293	3.3716
C7	2.4853	2.7258	1.3909	4.1446	2.4067	4.8909		5.0694	2.7796	6.2600	1.3793	6.3924	2.4031	6.9034	3.3724	4.6047	1.0746	4.9465	3.8566	6.9680	2.1294	7.1857	3.3764	7.9796
C8	2.7258	2.4853	4.1446	1.3909	4.8909	2.4067	5.0694		6.2600	2.7796	6.3924	1.3793	6.9034	2.4031	4.6047	3.3724	4.9465	1.0746	6.9680	3.8566	7.1857	2.1294	7.9796	3.3764
C9	3.6555	4.6323	2.3987	5.8799	1.3844	7.0008	2.7796	6.2600		8.2540	2.3998	7.6302	1.3824	8.5285	2.1501	7.0121	3.8540	5.6554	1.0770	9.1368	3.3745	8.1238	2.1366	9.5772
C10	4.6323	3.6555	5.8799	2.3987	7.0008	1.3844	6.2600	2.7796	8.2540		7.6302	2.3998	8.5285	1.3824	7.0121	2.1501	5.6554	3.8540	9.1368	1.0770	8.1238	3.3745	9.5772	2.1366
C11	3.7227	4.1005	2.3911	5.5192	2.7649	6.2558	1.3793	6.3924	2.3998	7.6302		7.7350	1.3888	8.2807	3.8412	5.9067	2.1426	6.1723	3.3780	8.3116	1.0773	8.4897	2.1406	9.3572
C12	4.1005	3.7227	5.5192	2.3911	6.2558	2.7649	6.3924	1.3793	7.6302	2.3998	7.7350		8.2807	1.3888	5.9067	3.8412	6.1723	2.1426	8.3116	3.3780	8.4897	1.0773	9.3572	2.1406
C13	4.1812	4.8844	2.7655	6.2608	2.3939	7.1914	2.4031	6.9034	1.3824	8.5285	1.3888	8.2807		9.0092	3.3782	6.9927	3.3834	6.4736	2.1380	9.3053	2.1397	8.9064	1.0773	10.0820
C14	4.8844	4.1812	6.2608	2.7655	7.1914	2.3939	6.9034	2.4031	8.5285	1.3824	8.2807	1.3888	9.0092		6.9927	3.3782	6.4736	3.3834	9.3053	2.1380	8.9064	2.1397	10.0820	1.0773
H15	2.5300	3.7529	2.1222	4.6354	1.0765	5.9526	3.3724	4.6047	2.1501	7.0121	3.8412	5.9067	3.3782	6.9927		6.2814	4.2492	3.8007	2.4809	8.0094	4.9185	6.2335	4.2735	7.9806
H16	3.7529	2.5300	4.6354	2.1222	5.9526	1.0765	4.6047	3.3724	7.0121	2.1501	5.9067	3.8412	6.9927	3.3782	6.2814		3.8007	4.2492	8.0094	2.4809	6.2335	4.9185	7.9806	4.2735
H17	2.7315	2.4637	2.1357	3.8046	3.3755	4.2712	1.0746	4.9465	3.8540	5.6554	2.1426	6.1723	3.3834	6.4736	4.2492	3.8007		5.0543	4.9311	6.2478	2.4686	7.0710	4.2721	7.5330
H18	2.4637	2.7315	3.8046	2.1357	4.2712	3.3755	4.9465	1.0746	5.6554	3.8540	6.1723	2.1426	6.4736	3.3834	3.8007	4.2492	5.0543		6.2478	4.9311	7.0710	2.4686	7.5330	4.2721
H19	4.5049	5.5714	3.3740	6.7421	2.1366	7.9295	3.8566	6.9680	1.0770	9.1368	3.3780	8.3116	2.1380	9.3053	2.4809	8.0094	4.9311	6.2478		10.0576	4.2665	8.7003	2.4650	10.3308
H20	5.5714	4.5049	6.7421	3.3740	7.9295	2.1366	6.9680	3.8566	9.1368	1.0770	8.3116	3.3780	9.3053	2.1380	8.0094	2.4809	6.2478	4.9311	10.0576		8.7003	4.2665	10.3308	2.4650
H21	4.6074	4.7801	3.3684	6.1836	3.8422	6.7395	2.1294	7.1857	3.3745	8.1238	1.0773	8.4897	2.1397	8.9064	4.9185	6.2335	2.4686	7.0710	4.2665	8.7003		9.3080	2.4623	9.9740
H22	4.7801	4.6074	6.1836	3.3684	6.7395	3.8422	7.1857	2.1294	8.1238	3.3745	8.4897	1.0773	8.9064	2.1397	6.2335	4.9185	7.0710	2.4686	8.7003	4.2665	9.3080		9.9740	2.4623
H23	5.2583	5.9441	3.8429	7.3294	3.3716	8.2293	3.3764	7.9796	2.1366	9.5772	2.1406	9.3572	1.0773	10.0820	4.2735	7.9806	4.2721	7.5330	2.4650	10.3308	2.4623	9.9740		11.1557
H24	5.9441	5.2583	7.3294	3.8429	8.2293	3.3716	7.9796	3.3764	9.5772	2.1366	9.3572	2.1406	10.0820	1.0773	7.9806	4.2735	7.5330	4.2721	10.3308	2.4650	9.9740	2.4623	11.1557

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	115.058	N1	C3	C5	115.332
N1	C3	C7	124.385	N2	N1	C3	115.058
N2	C4	C6	115.332	N2	C4	C8	124.385
C3	C5	C9	120.081	C3	C5	H15	118.646
C3	C7	C11	119.348	C3	C7	H17	119.499
C4	C6	C10	120.081	C4	C6	H16	118.646
C4	C8	C12	119.348	C4	C8	H18	119.499
C5	C3	C7	120.284	C5	C9	C13	119.811
C5	C9	H19	119.941	C6	C4	C8	120.284
C6	C10	C14	119.811	C6	C10	H20	119.941
C7	C11	C13	120.485	C7	C11	H21	119.676
C8	C12	C14	120.485	C8	C12	H22	119.676
C9	C5	H15	121.273	C9	C13	C11	119.992
C9	C13	H23	120.084	C10	C6	H16	121.273
C10	C14	C12	119.992	C10	C14	H24	120.084
C11	C7	H17	121.154	C11	C13	H23	119.925
C12	C8	H18	121.154	C12	C14	H24	119.925
C13	C9	H19	120.247	C13	C11	H21	119.840
C14	C10	H20	120.247	C14	C12	H22	119.840

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: CID/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: CID/6-31G*

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)