CCCBDB calculation results Page

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

Energy calculated at G2

	hartrees
Energy at 0K	-571.701542
Energy at 298.15K	-571.689429
HF Energy	-569.100604
Nuclear repulsion energy	754.980043

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 HF/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3420	3223	0.00
2	A_g	3397	3201	0.00
3	A_g	3385	3190	0.00
4	A_g	3373	3178	0.00
5	A_g	3361	3166	0.00
6	A_g	1883	1775	0.00
7	A_g	1800	1696	0.00
8	A_g	1786	1683	0.00
9	A_g	1661	1565	0.00
10	A_g	1623	1529	0.00
11	A_g	1470	1385	0.00
12	A_g	1357	1278	0.00
13	A_g	1312	1236	0.00
14	A_g	1283	1209	0.00
15	A_g	1231	1159	0.00
16	A_g	1180	1111	0.00
17	A_g	1123	1059	0.00
18	A_g	1092	1029	0.00
19	A_g	1007	949	0.00
20	A_g	733	691	0.00
21	A_g	673	634	0.00
22	A_g	327	309	0.00
23	A_g	240	227	0.00
24	A_u	1130	1065	0.77
25	A_u	1111	1047	0.03
26	A_u	1065	1003	12.60
27	A_u	958	902	0.01
28	A_u	877	826	88.57
29	A_u	771	726	71.94
30	A_u	616	580	11.34
31	A_u	460	433	0.05
32	A_u	343	323	0.72
33	A_u	70	66	1.14
34	A_u	23	22	0.02
35	B_g	1130	1064	0.00
36	B_g	1111	1047	0.00
37	B_g	1059	998	0.00
38	B_g	959	903	0.00
39	B_g	856	807	0.00
40	B_g	761	717	0.00
41	B_g	538	507	0.00
42	B_g	462	435	0.00
43	B_g	282	266	0.00
44	B_g	102	96	0.00
45	B_u	3420	3223	6.85
46	B_u	3397	3200	37.13
47	B_u	3385	3190	80.11
48	B_u	3373	3178	32.63
49	B_u	3361	3166	0.64
50	B_u	1807	1703	2.99
51	B_u	1788	1684	5.91
52	B_u	1668	1571	35.42
53	B_u	1619	1525	16.13
54	B_u	1463	1379	2.88
55	B_u	1370	1290	1.68
56	B_u	1342	1264	10.04
57	B_u	1283	1209	12.30
58	B_u	1224	1153	20.88
59	B_u	1182	1114	3.02
60	B_u	1124	1059	6.65
61	B_u	1090	1027	1.42
62	B_u	896	844	2.08
63	B_u	679	640	0.58
64	B_u	585	551	4.15
65	B_u	567	534	26.05
66	B_u	91	86	1.68

Unscaled Zero Point Vibrational Energy (zpe) 45056.4 cm^-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 42452.1 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 MP2=FULL/6-31G*

A	B	C
0.09098	0.00980	0.00885

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

Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.014	0.639
N2	0.014	-0.639
C3	1.275	1.234
C4	-1.275	-1.234
C5	1.275	2.632
C6	-1.275	-2.632
C7	2.483	0.522
C8	-2.483	-0.522
C9	2.483	3.327
C10	-2.483	-3.327
C11	3.682	1.224
C12	-3.682	-1.224
C13	3.688	2.623
C14	-3.688	-2.623
H15	0.319	3.149
H16	-0.319	-3.149
H17	2.457	-0.563
H18	-2.457	0.563
H19	2.485	4.414
H20	-2.485	-4.414
H21	4.624	0.680
H22	-4.624	-0.680
H23	4.632	3.162
H24	-4.632	-3.162

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		1.2779	1.4197	2.2578	2.3742	3.5059	2.4996	2.7283	3.6687	4.6713	3.7423	4.1143	4.2001	4.9132	2.5319	3.7998	2.7477	2.4443	4.5268	5.6241	4.6379	4.7949	5.2869	5.9810
N2	1.2779		2.2578	1.4197	3.5059	2.3742	2.7283	2.4996	4.6713	3.6687	4.1143	3.7423	4.9132	4.2001	3.7998	2.5319	2.4443	2.7477	5.6241	4.5268	4.7949	4.6379	5.9810	5.2869
C3	1.4197	2.2578		3.5488	1.3982	4.6318	1.4023	4.1479	2.4162	5.9095	2.4075	5.5333	2.7842	6.2856	2.1399	4.6637	2.1510	3.7919	3.4018	6.7846	3.3944	6.2016	3.8713	7.3633
C4	2.2578	1.4197	3.5488		4.6318	1.3982	4.1479	1.4023	5.9095	2.4162	5.5333	2.4075	6.2856	2.7842	4.6637	2.1399	3.7919	2.1510	6.7846	3.4018	6.2016	3.3944	7.3633	3.8713
C5	2.3742	3.5059	1.3982	4.6318		5.8501	2.4313	4.9067	1.3929	7.0452	2.7886	6.2811	2.4123	7.2289	1.0868	5.9969	3.4067	4.2679	2.1529	7.9864	3.8758	6.7657	3.3981	8.2748
C6	3.5059	2.3742	4.6318	1.3982	5.8501		4.9067	2.4313	7.0452	1.3929	6.2811	2.7886	7.2289	2.4123	5.9969	1.0868	4.2679	3.4067	7.9864	2.1529	6.7657	3.8758	8.2748	3.3981
C7	2.4996	2.7283	1.4023	4.1479	2.4313	4.9067		5.0744	2.8046	6.2827	1.3898	6.4078	2.4223	6.9261	3.4031	4.6181	1.0852	4.9402	3.8915	7.0026	2.1467	7.2077	3.4041	8.0122
C8	2.7283	2.4996	4.1479	1.4023	4.9067	2.4313	5.0744		6.2827	2.8046	6.4078	1.3898	6.9261	2.4223	4.6181	3.4031	4.9402	1.0852	7.0026	3.8915	7.2077	2.1467	8.0122	3.4041
C9	3.6687	4.6713	2.4162	5.9095	1.3929	7.0452	2.8046	6.2827		8.3023	2.4207	7.6629	1.3950	8.5721	2.1710	7.0557	3.8897	5.6606	1.0869	9.1972	3.4040	8.1585	2.1554	9.6294
C10	4.6713	3.6687	5.9095	2.4162	7.0452	1.3929	6.2827	2.8046	8.3023		7.6629	2.4207	8.5721	1.3950	7.0557	2.1710	5.6606	3.8897	9.1972	1.0869	8.1585	3.4040	9.6294	2.1554
C11	3.7423	4.1143	2.4075	5.5333	2.7886	6.2811	1.3898	6.4078	2.4207	7.6629		7.7610	1.3994	8.3139	3.8749	5.9274	2.1667	6.1749	3.4070	8.3555	1.0872	8.5217	2.1581	9.4003
C12	4.1143	3.7423	5.5333	2.4075	6.2811	2.7886	6.4078	1.3898	7.6629	2.4207	7.7610		8.3139	1.3994	5.9274	3.8749	6.1749	2.1667	8.3555	3.4070	8.5217	1.0872	9.4003	2.1581
C13	4.2001	4.9132	2.7842	6.2856	2.4123	7.2289	2.4223	6.9261	1.3950	8.5721	1.3994	8.3139		9.0514	3.4092	7.0266	3.4157	6.4811	2.1568	9.3604	2.1569	8.9441	1.0871	10.1336
C14	4.9132	4.2001	6.2856	2.7842	7.2289	2.4123	6.9261	2.4223	8.5721	1.3950	8.3139	1.3994	9.0514		7.0266	3.4092	6.4811	3.4157	9.3604	2.1568	8.9441	2.1569	10.1336	1.0871
H15	2.5319	3.7998	2.1399	4.6637	1.0868	5.9969	3.4031	4.6181	2.1710	7.0557	3.8749	5.9274	3.4092	7.0266		6.3297	4.2833	3.7940	2.5078	8.0653	4.9622	6.2525	4.3129	8.0212
H16	3.7998	2.5319	4.6637	2.1399	5.9969	1.0868	4.6181	3.4031	7.0557	2.1710	5.9274	3.8749	7.0266	3.4092	6.3297		3.7940	4.2833	8.0653	2.5078	6.2525	4.9622	8.0212	4.3129
H17	2.7477	2.4443	2.1510	3.7919	3.4067	4.2679	1.0852	4.9402	3.8897	5.6606	2.1667	6.1749	3.4157	6.4811	4.2833	3.7940		5.0415	4.9765	6.2649	2.4980	7.0819	4.3133	7.5506
H18	2.4443	2.7477	3.7919	2.1510	4.2679	3.4067	4.9402	1.0852	5.6606	3.8897	6.1749	2.1667	6.4811	3.4157	3.7940	4.2833	5.0415		6.2649	4.9765	7.0819	2.4980	7.5506	4.3133
H19	4.5268	5.6241	3.4018	6.7846	2.1529	7.9864	3.8915	7.0026	1.0869	9.1972	3.4070	8.3555	2.1568	9.3604	2.5078	8.0653	4.9765	6.2649		10.1298	4.3028	8.7451	2.4855	10.3940
H20	5.6241	4.5268	6.7846	3.4018	7.9864	2.1529	7.0026	3.8915	9.1972	1.0869	8.3555	3.4070	9.3604	2.1568	8.0653	2.5078	6.2649	4.9765	10.1298		8.7451	4.3028	10.3940	2.4855
H21	4.6379	4.7949	3.3944	6.2016	3.8758	6.7657	2.1467	7.2077	3.4040	8.1585	1.0872	8.5217	2.1569	8.9441	4.9622	6.2525	2.4980	7.0819	4.3028	8.7451		9.3472	2.4817	10.0217
H22	4.7949	4.6379	6.2016	3.3944	6.7657	3.8758	7.2077	2.1467	8.1585	3.4040	8.5217	1.0872	8.9441	2.1569	6.2525	4.9622	7.0819	2.4980	8.7451	4.3028	9.3472		10.0217	2.4817
H23	5.2869	5.9810	3.8713	7.3633	3.3981	8.2748	3.4041	8.0122	2.1554	9.6294	2.1581	9.4003	1.0871	10.1336	4.3129	8.0212	4.3133	7.5506	2.4855	10.3940	2.4817	10.0217		11.2167
H24	5.9810	5.2869	7.3633	3.8713	8.2748	3.3981	8.0122	3.4041	9.6294	2.1554	9.4003	2.1581	10.1336	1.0871	8.0212	4.3129	7.5506	4.3133	10.3940	2.4855	10.0217	2.4817	11.2167

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	115.713	N1	C3	C5	115.509
N1	C3	C7	124.425	N2	N1	C3	115.713
N2	C4	C6	115.509	N2	C4	C8	124.425
C3	C5	C9	120.218	C3	C5	H15	118.704
C3	C7	C11	119.484	C3	C7	H17	119.611
C4	C6	C10	120.218	C4	C6	H16	118.704
C4	C8	C12	119.484	C4	C8	H18	119.611
C5	C3	C7	120.066	C5	C9	C13	119.803
C5	C9	H19	119.941	C6	C4	C8	120.066
C6	C10	C14	119.803	C6	C10	H20	119.941
C7	C11	C13	120.474	C7	C11	H21	119.664
C8	C12	C14	120.474	C8	C12	H22	119.664
C9	C5	H15	121.078	C9	C13	C11	119.955
C9	C13	H23	120.108	C10	C6	H16	121.078
C10	C14	C12	119.955	C10	C14	H24	120.108
C11	C7	H17	120.905	C11	C13	H23	119.937
C12	C8	H18	120.905	C12	C14	H24	119.937
C13	C9	H19	120.256	C13	C11	H21	119.862
C14	C10	H20	120.256	C14	C12	H22	119.862

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: G2

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: G2

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)