CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/cc-pVTZ

	hartrees
Energy at 0K	-571.772226
Energy at 298.15K	-571.783777
HF Energy	-569.280602
Nuclear repulsion energy	754.930269

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 MP2=FULL/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3264	3099	0.00
2	A_g	3253	3088	0.00
3	A_g	3239	3075	0.00
4	A_g	3226	3063	0.00
5	A_g	3211	3048	0.00
6	A_g	1653	1569	0.00
7	A_g	1643	1560	0.00
8	A_g	1520	1443	0.00
9	A_g	1501	1425	0.00
10	A_g	1493	1418	0.00
11	A_g	1436	1363	0.00
12	A_g	1340	1272	0.00
13	A_g	1226	1164	0.00
14	A_g	1196	1136	0.00
15	A_g	1180	1120	0.00
16	A_g	1105	1049	0.00
17	A_g	1050	997	0.00
18	A_g	1024	972	0.00
19	A_g	941	893	0.00
20	A_g	678	644	0.00
21	A_g	618	586	0.00
22	A_g	308	292	0.00
23	A_g	228	217	0.00
24	A_u	1013	962	0.74
25	A_u	998	948	0.10
26	A_u	970	921	8.92
27	A_u	876	832	0.03
28	A_u	820	778	59.11
29	A_u	723	686	82.44
30	A_u	570	541	14.58
31	A_u	421	400	0.01
32	A_u	311	295	0.59
33	A_u	65	61	1.34
34	A_u	20	19	0.03
35	B_g	1013	962	0.00
36	B_g	999	948	0.00
37	B_g	965	916	0.00
38	B_g	878	833	0.00
39	B_g	800	759	0.00
40	B_g	715	679	0.00
41	B_g	501	476	0.00
42	B_g	424	403	0.00
43	B_g	258	245	0.00
44	B_g	96	91	0.00
45	B_u	3265	3099	10.78
46	B_u	3253	3088	21.05
47	B_u	3239	3075	15.58
48	B_u	3226	3062	8.94
49	B_u	3211	3048	1.14
50	B_u	1654	1570	2.53
51	B_u	1640	1557	5.04
52	B_u	1527	1450	10.40
53	B_u	1495	1420	15.38
54	B_u	1484	1409	3.42
55	B_u	1336	1269	1.95
56	B_u	1280	1215	22.10
57	B_u	1196	1136	0.50
58	B_u	1186	1126	23.75
59	B_u	1109	1053	12.39
60	B_u	1050	997	16.27
61	B_u	1024	972	5.66
62	B_u	844	801	0.36
63	B_u	625	594	0.65
64	B_u	544	517	3.73
65	B_u	530	503	17.74
66	B_u	88	84	1.88

Unscaled Zero Point Vibrational Energy (zpe) 42284.7 cm^-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 40145.1 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/cc-pVTZ

A	B	C
0.09223	0.00991	0.00895

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

Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.013	0.631
N2	0.013	-0.631
C3	1.263	1.229
C4	-1.263	-1.229
C5	1.266	2.619
C6	-1.266	-2.619
C7	2.466	0.525
C8	-2.466	-0.525
C9	2.466	3.312
C10	-2.466	-3.312
C11	3.660	1.221
C12	-3.660	-1.221
C13	3.665	2.613
C14	-3.665	-2.613
H15	0.319	3.131
H16	-0.319	-3.131
H17	2.440	-0.550
H18	-2.440	0.550
H19	2.468	4.388
H20	-2.468	-4.388
H21	4.592	0.683
H22	-4.592	-0.683
H23	4.600	3.147
H24	-4.600	-3.147

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		1.2627	1.4087	2.2414	2.3637	3.4838	2.4807	2.7118	3.6509	4.6441	3.7195	4.0907	4.1776	4.8853	2.5214	3.7745	2.7221	2.4286	4.5020	5.5879	4.6051	4.7644	5.2539	5.9429
N2	1.2627		2.2414	1.4087	3.4838	2.3637	2.7118	2.4807	4.6441	3.6509	4.0907	3.7195	4.8853	4.1776	3.7745	2.5214	2.4286	2.7221	5.5879	4.5020	4.7644	4.6051	5.9429	5.2539
C3	1.4087	2.2414		3.5246	1.3904	4.6049	1.3939	4.1206	2.4054	5.8758	2.3967	5.4989	2.7722	6.2488	2.1235	4.6378	2.1329	3.7647	3.3813	6.7434	3.3737	6.1594	3.8487	7.3159
C4	2.2414	1.4087	3.5246		4.6049	1.3904	4.1206	1.3939	5.8758	2.4054	5.4989	2.3967	6.2488	2.7722	4.6378	2.1235	3.7647	2.1329	6.7434	3.3813	6.1594	3.3737	7.3159	3.8487
C5	2.3637	3.4838	1.3904	4.6049		5.8184	2.4141	4.8795	1.3855	7.0077	2.7721	6.2461	2.3989	7.1899	1.0767	5.9645	3.3796	4.2445	2.1386	7.9403	3.8489	6.7247	3.3751	8.2256
C6	3.4838	2.3637	4.6049	1.3904	5.8184		4.8795	2.4141	7.0077	1.3855	6.2461	2.7721	7.1899	2.3989	5.9645	1.0767	4.2445	3.3796	7.9403	2.1386	6.7247	3.8489	8.2256	3.3751
C7	2.4807	2.7118	1.3939	4.1206	2.4141	4.8795		5.0420	2.7875	6.2482	1.3824	6.3695	2.4085	6.8871	3.3769	4.5951	1.0747	4.9058	3.8639	6.9625	2.1323	7.1605	3.3812	7.9626
C8	2.7118	2.4807	4.1206	1.3939	4.8795	2.4141	5.0420		6.2482	2.7875	6.3695	1.3824	6.8871	2.4085	4.5951	3.3769	4.9058	1.0747	6.9625	3.8639	7.1605	2.1323	7.9626	3.3812
C9	3.6509	4.6441	2.4054	5.8758	1.3855	7.0077	2.7875	6.2482		8.2583	2.4076	7.6207	1.3877	8.5262	2.1548	7.0188	3.8620	5.6299	1.0764	9.1453	3.3816	8.1101	2.1400	9.5731
C10	4.6441	3.6509	5.8758	2.4054	7.0077	1.3855	6.2482	2.7875	8.2583		7.6207	2.4076	8.5262	1.3877	7.0188	2.1548	5.6299	3.8620	9.1453	1.0764	8.1101	3.3816	9.5731	2.1400
C11	3.7195	4.0907	2.3967	5.4989	2.7721	6.2461	1.3824	6.3695	2.4076	7.6207		7.7164	1.3921	8.2677	3.8483	5.8965	2.1507	6.1365	3.3840	8.3075	1.0769	8.4688	2.1432	9.3436
C12	4.0907	3.7195	5.4989	2.3967	6.2461	2.7721	6.3695	1.3824	7.6207	2.4076	7.7164		8.2677	1.3921	5.8965	3.8483	6.1365	2.1507	8.3075	3.3840	8.4688	1.0769	9.3436	2.1432
C13	4.1776	4.8853	2.7722	6.2488	2.3989	7.1899	2.4085	6.8871	1.3877	8.5262	1.3921	8.2677		9.0024	3.3860	6.9903	3.3922	6.4440	2.1410	9.3077	2.1419	8.8906	1.0765	10.0741
C14	4.8853	4.1776	6.2488	2.7722	7.1899	2.3989	6.8871	2.4085	8.5262	1.3877	8.2677	1.3921	9.0024		6.9903	3.3860	6.4440	3.3922	9.3077	2.1410	8.8906	2.1419	10.0741	1.0765
H15	2.5214	3.7745	2.1235	4.6378	1.0767	5.9645	3.3769	4.5951	2.1548	7.0188	3.8483	5.8965	3.3860	6.9903		6.2940	4.2482	3.7776	2.4900	8.0189	4.9251	6.2176	4.2809	7.9753
H16	3.7745	2.5214	4.6378	2.1235	5.9645	1.0767	4.5951	3.3769	7.0188	2.1548	5.8965	3.8483	6.9903	3.3860	6.2940		3.7776	4.2482	8.0189	2.4900	6.2176	4.9251	7.9753	4.2809
H17	2.7221	2.4286	2.1329	3.7647	3.3796	4.2445	1.0747	4.9058	3.8620	5.6299	2.1507	6.1365	3.3922	6.4440	4.2482	3.7776		5.0021	4.9384	6.2304	2.4803	7.0333	4.2819	7.5034
H18	2.4286	2.7221	3.7647	2.1329	4.2445	3.3796	4.9058	1.0747	5.6299	3.8620	6.1365	2.1507	6.4440	3.3922	3.7776	4.2482	5.0021		6.2304	4.9384	7.0333	2.4803	7.5034	4.2819
H19	4.5020	5.5879	3.3813	6.7434	2.1386	7.9403	3.8639	6.9625	1.0764	9.1453	3.3840	8.3075	2.1410	9.3077	2.4900	8.0189	4.9384	6.2304		10.0693	4.2716	8.6924	2.4667	10.3312
H20	5.5879	4.5020	6.7434	3.3813	7.9403	2.1386	6.9625	3.8639	9.1453	1.0764	8.3075	3.3840	9.3077	2.1410	8.0189	2.4900	6.2304	4.9384	10.0693		8.6924	4.2716	10.3312	2.4667
H21	4.6051	4.7644	3.3737	6.1594	3.8489	6.7247	2.1323	7.1605	3.3816	8.1101	1.0769	8.4688	2.1419	8.8906	4.9251	6.2176	2.4803	7.0333	4.2716	8.6924		9.2854	2.4648	9.9578
H22	4.7644	4.6051	6.1594	3.3737	6.7247	3.8489	7.1605	2.1323	8.1101	3.3816	8.4688	1.0769	8.8906	2.1419	6.2176	4.9251	7.0333	2.4803	8.6924	4.2716	9.2854		9.9578	2.4648
H23	5.2539	5.9429	3.8487	7.3159	3.3751	8.2256	3.3812	7.9626	2.1400	9.5731	2.1432	9.3436	1.0765	10.0741	4.2809	7.9753	4.2819	7.5034	2.4667	10.3312	2.4648	9.9578		11.1467
H24	5.9429	5.2539	7.3159	3.8487	8.2256	3.3751	7.9626	3.3812	9.5731	2.1400	9.3436	2.1432	10.0741	1.0765	7.9753	4.2809	7.5034	4.2819	10.3312	2.4667	9.9578	2.4648	11.1467

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	113.962	N1	C3	C5	115.226
N1	C3	C7	124.538	N2	N1	C3	113.962
N2	C4	C6	115.226	N2	C4	C8	124.538
C3	C5	C9	120.122	C3	C5	H15	118.246
C3	C7	C11	119.375	C3	C7	H17	118.973
C4	C6	C10	120.122	C4	C6	H16	118.246
C4	C8	C12	119.375	C4	C8	H18	118.973
C5	C3	C7	120.236	C5	C9	C13	119.769
C5	C9	H19	120.099	C6	C4	C8	120.236
C6	C10	C14	119.769	C6	C10	H20	120.099
C7	C11	C13	120.478	C7	C11	H21	119.717
C8	C12	C14	120.478	C8	C12	H22	119.717
C9	C5	H15	121.632	C9	C13	C11	120.020
C9	C13	H23	120.025	C10	C6	H16	121.632
C10	C14	C12	120.020	C10	C14	H24	120.025
C11	C7	H17	121.653	C11	C13	H23	119.955
C12	C8	H18	121.653	C12	C14	H24	119.955
C13	C9	H19	120.133	C13	C11	H21	119.805
C14	C10	H20	120.133	C14	C12	H22	119.805

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: MP2=FULL/cc-pVTZ

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: MP2=FULL/cc-pVTZ

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)