CCCBDB calculation results Page

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

Energy calculated at CCSD/6-31G*

	hartrees
Energy at 0K	-570.993987
Energy at 298.15K	-571.005003
HF Energy	-569.094944
Nuclear repulsion energy	748.756430

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 CCSD/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3247	3066	0.00
2	A_g	3228	3048	0.00
3	A_g	3218	3039	0.00
4	A_g	3208	3029	0.00
5	A_g	3197	3019	0.00
6	A_g	1695	1600	0.00
7	A_g	1691	1596	0.00
8	A_g	1621	1531	0.00
9	A_g	1553	1466	0.00
10	A_g	1521	1437	0.00
11	A_g	1368	1292	0.00
12	A_g	1335	1261	0.00
13	A_g	1235	1167	0.00
14	A_g	1208	1140	0.00
15	A_g	1203	1136	0.00
16	A_g	1122	1060	0.00
17	A_g	1065	1006	0.00
18	A_g	1030	973	0.00
19	A_g	948	895	0.00
20	A_g	689	651	0.00
21	A_g	632	597	0.00
22	A_g	308	291	0.00
23	A_g	228	216	0.00
24	A_u	936	884	0.01
25	A_u	921	870	1.77
26	A_u	903	852	4.37
27	A_u	852	805	0.00
28	A_u	761	719	138.43
29	A_u	615	581	17.62
30	A_u	527	498	4.19
31	A_u	406	384	0.03
32	A_u	307	290	0.55
33	A_u	63	60	1.14
34	A_u	17	16	0.02
35	B_g	937	884	0.00
36	B_g	919	868	0.00
37	B_g	902	852	0.00
38	B_g	853	805	0.00
39	B_g	752	710	0.00
40	B_g	574	542	0.00
41	B_g	471	445	0.00
42	B_g	408	385	0.00
43	B_g	240	226	0.00
44	B_g	67	63	0.00
45	B_u	3248	3067	5.00
46	B_u	3228	3048	28.95
47	B_u	3218	3039	47.89
48	B_u	3208	3029	22.47
49	B_u	3197	3019	1.02
50	B_u	1695	1601	2.07
51	B_u	1682	1589	4.56
52	B_u	1560	1473	22.19
53	B_u	1520	1435	14.36
54	B_u	1363	1287	2.96
55	B_u	1331	1257	8.21
56	B_u	1274	1203	10.97
57	B_u	1210	1142	12.54
58	B_u	1202	1135	13.32
59	B_u	1126	1063	9.22
60	B_u	1066	1007	10.34
61	B_u	1029	972	3.20
62	B_u	844	797	0.10
63	B_u	638	602	0.49
64	B_u	551	520	2.74
65	B_u	535	505	18.19
66	B_u	87	82	1.53

Unscaled Zero Point Vibrational Energy (zpe) 41895.5 cm^-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 39561.9 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 CCSD/6-31G*

A	B	C
0.09101	0.00973	0.00879

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

Geometric Data calculated at CCSD/6-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.012	0.629
N2	0.012	-0.629
C3	1.288	1.236
C4	-1.288	-1.236
C5	1.288	2.632
C6	-1.288	-2.632
C7	2.497	0.523
C8	-2.497	-0.523
C9	2.499	3.329
C10	-2.499	-3.329
C11	3.698	1.225
C12	-3.698	-1.225
C13	3.704	2.626
C14	-3.704	-2.626
H15	0.333	3.153
H16	-0.333	-3.153
H17	2.476	-0.563
H18	-2.476	0.563
H19	2.499	4.418
H20	-2.499	-4.418
H21	4.641	0.680
H22	-4.641	-0.680
H23	4.650	3.166
H24	-4.650	-3.166

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		1.2580	1.4348	2.2597	2.3881	3.5018	2.5106	2.7389	3.6870	4.6745	3.7578	4.1266	4.2189	4.9226	2.5475	3.7954	2.7586	2.4651	4.5450	5.6261	4.6530	4.8106	5.3075	5.9928
N2	1.2580		2.2597	1.4348	3.5018	2.3881	2.7389	2.5106	4.6745	3.6870	4.1266	3.7578	4.9226	4.2189	3.7954	2.5475	2.4651	2.7586	5.6261	4.5450	4.8106	4.6530	5.9928	5.3075
C3	1.4348	2.2597		3.5704	1.3963	4.6474	1.4027	4.1737	2.4181	5.9313	2.4100	5.5610	2.7876	6.3121	2.1422	4.6785	2.1554	3.8241	3.4044	6.8046	3.3983	6.2311	3.8764	7.3919
C4	2.2597	1.4348	3.5704		4.6474	1.3963	4.1737	1.4027	5.9313	2.4181	5.5610	2.4100	6.3121	2.7876	4.6785	2.1422	3.8241	2.1554	6.8046	3.4044	6.2311	3.3983	7.3919	3.8764
C5	2.3881	3.5018	1.3963	4.6474		5.8608	2.4305	4.9275	1.3968	7.0624	2.7905	6.3045	2.4158	7.2511	1.0883	6.0078	3.4086	4.2955	2.1572	8.0025	3.8795	6.7916	3.4039	8.2994
C6	3.5018	2.3881	4.6474	1.3963	5.8608		4.9275	2.4305	7.0624	1.3968	6.3045	2.7905	7.2511	2.4158	6.0078	1.0883	4.2955	3.4086	8.0025	2.1572	6.7916	3.8795	8.2994	3.4039
C7	2.5106	2.7389	1.4027	4.1737	2.4305	4.9275		5.1017	2.8061	6.3082	1.3919	6.4370	2.4255	6.9549	3.4056	4.6389	1.0863	4.9728	3.8947	7.0259	2.1501	7.2383	3.4090	8.0426
C8	2.7389	2.5106	4.1737	1.4027	4.9275	2.4305	5.1017		6.3082	2.8061	6.4370	1.3919	6.9549	2.4255	4.6389	3.4056	4.9728	1.0863	7.0259	3.8947	7.2383	2.1501	8.0426	3.4090
C9	3.6870	4.6745	2.4181	5.9313	1.3968	7.0624	2.8061	6.3082		8.3251	2.4218	7.6907	1.3953	8.5992	2.1730	7.0736	3.8923	5.6920	1.0887	9.2188	3.4070	8.1882	2.1577	9.6587
C10	4.6745	3.6870	5.9313	2.4181	7.0624	1.3968	6.3082	2.8061	8.3251		7.6907	2.4218	8.5992	1.3953	7.0736	2.1730	5.6920	3.8923	9.2188	1.0887	8.1882	3.4070	9.6587	2.1577
C11	3.7578	4.1266	2.4100	5.5610	2.7905	6.3045	1.3919	6.4370	2.4218	7.6907		7.7922	1.4012	8.3448	3.8785	5.9515	2.1662	6.2099	3.4105	8.3813	1.0890	8.5542	2.1613	9.4330
C12	4.1266	3.7578	5.5610	2.4100	6.3045	2.7905	6.4370	1.3919	7.6907	2.4218	7.7922		8.3448	1.4012	5.9515	3.8785	6.2099	2.1662	8.3813	3.4105	8.5542	1.0890	9.4330	2.1613
C13	4.2189	4.9226	2.7876	6.3121	2.4158	7.2511	2.4255	6.9549	1.3953	8.5992	1.4012	8.3448		9.0818	3.4121	7.0499	3.4179	6.5156	2.1592	9.3859	2.1603	8.9763	1.0889	10.1659
C14	4.9226	4.2189	6.3121	2.7876	7.2511	2.4158	6.9549	2.4255	8.5992	1.3953	8.3448	1.4012	9.0818		7.0499	3.4121	6.5156	3.4179	9.3859	2.1592	8.9763	2.1603	10.1659	1.0889
H15	2.5475	3.7954	2.1422	4.6785	1.0883	6.0078	3.4056	4.6389	2.1730	7.0736	3.8785	5.9515	3.4121	7.0499		6.3410	4.2897	3.8207	2.5079	8.0829	4.9674	6.2793	4.3173	8.0472
H16	3.7954	2.5475	4.6785	2.1422	6.0078	1.0883	4.6389	3.4056	7.0736	2.1730	5.9515	3.8785	7.0499	3.4121	6.3410		3.8207	4.2897	8.0829	2.5079	6.2793	4.9674	8.0472	4.3173
H17	2.7586	2.4651	2.1554	3.8241	3.4086	4.2955	1.0863	4.9728	3.8923	5.6920	2.1662	6.2099	3.4179	6.5156	4.2897	3.8207		5.0785	4.9809	6.2933	2.4964	7.1180	4.3163	7.5866
H18	2.4651	2.7586	3.8241	2.1554	4.2955	3.4086	4.9728	1.0863	5.6920	3.8923	6.2099	2.1662	6.5156	3.4179	3.8207	4.2897	5.0785		6.2933	4.9809	7.1180	2.4964	7.5866	4.3163
H19	4.5450	5.6261	3.4044	6.8046	2.1572	8.0025	3.8947	7.0259	1.0887	9.2188	3.4105	8.3813	2.1592	9.3859	2.5079	8.0829	4.9809	6.2933		10.1507	4.3084	8.7726	2.4895	10.4218
H20	5.6261	4.5450	6.8046	3.4044	8.0025	2.1572	7.0259	3.8947	9.2188	1.0887	8.3813	3.4105	9.3859	2.1592	8.0829	2.5079	6.2933	4.9809	10.1507		8.7726	4.3084	10.4218	2.4895
H21	4.6530	4.8106	3.3983	6.2311	3.8795	6.7916	2.1501	7.2383	3.4070	8.1882	1.0890	8.5542	2.1603	8.9763	4.9674	6.2793	2.4964	7.1180	4.3084	8.7726		9.3810	2.4859	10.0556
H22	4.8106	4.6530	6.2311	3.3983	6.7916	3.8795	7.2383	2.1501	8.1882	3.4070	8.5542	1.0890	8.9763	2.1603	6.2793	4.9674	7.1180	2.4964	8.7726	4.3084	9.3810		10.0556	2.4859
H23	5.3075	5.9928	3.8764	7.3919	3.4039	8.2994	3.4090	8.0426	2.1577	9.6587	2.1613	9.4330	1.0889	10.1659	4.3173	8.0472	4.3163	7.5866	2.4895	10.4218	2.4859	10.0556		11.2510
H24	5.9928	5.3075	7.3919	3.8764	8.2994	3.4039	8.0426	3.4090	9.6587	2.1577	9.4330	2.1613	10.1659	1.0889	8.0472	4.3173	7.5866	4.3163	10.4218	2.4895	10.0556	2.4859	11.2510

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	113.943	N1	C3	C5	115.015
N1	C3	C7	124.450	N2	N1	C3	113.943
N2	C4	C6	115.015	N2	C4	C8	124.450
C3	C5	C9	119.939	C3	C5	H15	118.604
C3	C7	C11	119.168	C3	C7	H17	119.447
C4	C6	C10	119.939	C4	C6	H16	118.604
C4	C8	C12	119.168	C4	C8	H18	119.447
C5	C3	C7	120.535	C5	C9	C13	119.823
C5	C9	H19	119.930	C6	C4	C8	120.535
C6	C10	C14	119.823	C6	C10	H20	119.930
C7	C11	C13	120.535	C7	C11	H21	119.644
C8	C12	C14	120.535	C8	C12	H22	119.644
C9	C5	H15	121.457	C9	C13	C11	119.999
C9	C13	H23	120.082	C10	C6	H16	121.457
C10	C14	C12	119.999	C10	C14	H24	120.082
C11	C7	H17	121.385	C11	C13	H23	119.919
C12	C8	H18	121.385	C12	C14	H24	119.919
C13	C9	H19	120.247	C13	C11	H21	119.821
C14	C10	H20	120.247	C14	C12	H22	119.821

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

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

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)