CCCBDB calculation results Page

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

Energy calculated at MP2/Def2TZVPP

	hartrees
Energy at 0K	-571.566536
Energy at 298.15K	-571.577645
HF Energy	-569.295627
Nuclear repulsion energy	751.515500

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3249	3091	0.00
2	A_g	3240	3083	0.00
3	A_g	3230	3073	0.00
4	A_g	3221	3065	0.00
5	A_g	3211	3055	0.00
6	A_g	1638	1559	0.00
7	A_g	1629	1550	0.00
8	A_g	1510	1437	0.00
9	A_g	1491	1418	0.00
10	A_g	1478	1406	0.00
11	A_g	1417	1348	0.00
12	A_g	1329	1265	0.00
13	A_g	1210	1152	0.00
14	A_g	1180	1123	0.00
15	A_g	1167	1111	0.00
16	A_g	1094	1041	0.00
17	A_g	1040	990	0.00
18	A_g	1013	963	0.00
19	A_g	931	886	0.00
20	A_g	673	640	0.00
21	A_g	613	583	0.00
22	A_g	304	289	0.00
23	A_g	225	214	0.00
24	A_u	963	916	0.01
25	A_u	944	898	1.26
26	A_u	921	876	4.26
27	A_u	852	811	0.11
28	A_u	771	734	119.31
29	A_u	648	616	40.08
30	A_u	534	508	8.29
31	A_u	409	389	0.01
32	A_u	302	287	0.59
33	A_u	62	59	1.39
34	A_u	12	12	0.03
35	B_g	964	918	0.00
36	B_g	942	896	0.00
37	B_g	921	876	0.00
38	B_g	854	812	0.00
39	B_g	760	723	0.00
40	B_g	618	588	0.00
41	B_g	477	454	0.00
42	B_g	411	391	0.00
43	B_g	244	232	0.00
44	B_g	74	71	0.00
45	B_u	3249	3092	8.56
46	B_u	3239	3082	21.87
47	B_u	3230	3073	15.52
48	B_u	3221	3065	9.09
49	B_u	3211	3055	0.92
50	B_u	1639	1559	2.40
51	B_u	1627	1548	4.72
52	B_u	1516	1442	9.40
53	B_u	1483	1411	14.39
54	B_u	1472	1400	3.05
55	B_u	1326	1262	1.78
56	B_u	1262	1201	21.27
57	B_u	1181	1123	0.08
58	B_u	1174	1117	23.46
59	B_u	1098	1045	11.84
60	B_u	1041	990	15.92
61	B_u	1012	963	5.96
62	B_u	835	794	0.47
63	B_u	620	590	0.60
64	B_u	538	512	3.20
65	B_u	524	499	18.06
66	B_u	87	83	1.88

Unscaled Zero Point Vibrational Energy (zpe) 41679.1 cm^-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 39657.7 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/Def2TZVPP

A	B	C
0.09138	0.00982	0.00887

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

Geometric Data calculated at MP2/Def2TZVPP

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.016	0.624
N2	0.016	-0.624
C3	1.267	1.236
C4	-1.267	-1.236
C5	1.267	2.631
C6	-1.267	-2.631
C7	2.473	0.526
C8	-2.473	-0.526
C9	2.474	3.326
C10	-2.474	-3.326
C11	3.673	1.226
C12	-3.673	-1.226
C13	3.678	2.625
C14	-3.678	-2.625
H15	0.317	3.148
H16	-0.317	-3.148
H17	2.452	-0.554
H18	-2.452	0.554
H19	2.473	4.407
H20	-2.473	-4.407
H21	4.609	0.684
H22	-4.609	-0.684
H23	4.618	3.160
H24	-4.618	-3.160

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		1.2491	1.4213	2.2416	2.3814	3.4870	2.4911	2.7130	3.6740	4.6525	3.7379	4.0986	4.2010	4.8956	2.5459	3.7846	2.7349	2.4367	4.5284	5.5995	4.6258	4.7760	5.2825	5.9583
N2	1.2491		2.2416	1.4213	3.4870	2.3814	2.7130	2.4911	4.6525	3.6740	4.0986	3.7379	4.8956	4.2010	3.7846	2.5459	2.4367	2.7349	5.5995	4.5284	4.7760	4.6258	5.9583	5.2825
C3	1.4213	2.2416		3.5397	1.3948	4.6227	1.3995	4.1343	2.4136	5.8995	2.4062	5.5195	2.7826	6.2736	2.1353	4.6615	2.1468	3.7806	3.3931	6.7700	3.3876	6.1820	3.8643	7.3456
C4	2.2416	1.4213	3.5397		4.6227	1.3948	4.1343	1.3995	5.8995	2.4136	5.5195	2.4062	6.2736	2.7826	4.6615	2.1353	3.7806	2.1468	6.7700	3.3931	6.1820	3.3876	7.3456	3.8643
C5	2.3814	3.4870	1.3948	4.6227		5.8395	2.4257	4.8941	1.3930	7.0338	2.7862	6.2672	2.4113	7.2161	1.0817	5.9921	3.3983	4.2590	2.1474	7.9699	3.8679	6.7467	3.3925	8.2563
C6	3.4870	2.3814	4.6227	1.3948	5.8395		4.8941	2.4257	7.0338	1.3930	6.2672	2.7862	7.2161	2.4113	5.9921	1.0817	4.2590	3.3983	7.9699	2.1474	6.7467	3.8679	8.2563	3.3925
C7	2.4911	2.7130	1.3995	4.1343	2.4257	4.8941		5.0569	2.7999	6.2698	1.3893	6.3911	2.4200	6.9113	3.3948	4.6137	1.0807	4.9250	3.8813	6.9859	2.1421	7.1851	3.3971	7.9920
C8	2.7130	2.4911	4.1343	1.3995	4.8941	2.4257	5.0569		6.2698	2.7999	6.3911	1.3893	6.9113	2.4200	4.6137	3.3948	4.9250	1.0807	6.9859	3.8813	7.1851	2.1421	7.9920	3.3971
C9	3.6740	4.6525	2.4136	5.8995	1.3930	7.0338	2.7999	6.2698		8.2903	2.4182	7.6490	1.3936	8.5591	2.1640	7.0502	3.8804	5.6518	1.0813	9.1802	3.3970	8.1396	2.1502	9.6108
C10	4.6525	3.6740	5.8995	2.4136	7.0338	1.3930	6.2698	2.7999	8.2903		7.6490	2.4182	8.5591	1.3936	7.0502	2.1640	5.6518	3.8804	9.1802	1.0813	8.1396	3.3970	9.6108	2.1502
C11	3.7379	4.0986	2.4062	5.5195	2.7862	6.2672	1.3893	6.3911	2.4182	7.6490		7.7447	1.3986	8.2988	3.8675	5.9209	2.1591	6.1616	3.4001	8.3373	1.0817	8.4999	2.1528	9.3799
C12	4.0986	3.7379	5.5195	2.4062	6.2672	2.7862	6.3911	1.3893	7.6490	2.4182	7.7447		8.2988	1.3986	5.9209	3.8675	6.1616	2.1591	8.3373	3.4001	8.4999	1.0817	9.3799	2.1528
C13	4.2010	4.8956	2.7826	6.2736	2.4113	7.2161	2.4200	6.9113	1.3936	8.5591	1.3986	8.2988		9.0372	3.4016	7.0206	3.4074	6.4701	2.1518	9.3427	2.1524	8.9236	1.0817	10.1139
C14	4.8956	4.2010	6.2736	2.7826	7.2161	2.4113	6.9113	2.4200	8.5591	1.3936	8.2988	1.3986	9.0372		7.0206	3.4016	6.4701	3.4074	9.3427	2.1518	8.9236	2.1524	10.1139	1.0817
H15	2.5459	3.7846	2.1353	4.6615	1.0817	5.9921	3.3948	4.6137	2.1640	7.0502	3.8675	5.9209	3.4016	7.0206		6.3285	4.2740	3.7941	2.4966	8.0543	4.9493	6.2416	4.3006	8.0097
H16	3.7846	2.5459	4.6615	2.1353	5.9921	1.0817	4.6137	3.3948	7.0502	2.1640	5.9209	3.8675	7.0206	3.4016	6.3285		3.7941	4.2740	8.0543	2.4966	6.2416	4.9493	8.0097	4.3006
H17	2.7349	2.4367	2.1468	3.7806	3.3983	4.2590	1.0807	4.9250	3.8804	5.6518	2.1591	6.1616	3.4074	6.4701	4.2740	3.7941		5.0273	4.9618	6.2529	2.4878	7.0623	4.3003	7.5346
H18	2.4367	2.7349	3.7806	2.1468	4.2590	3.3983	4.9250	1.0807	5.6518	3.8804	6.1616	2.1591	6.4701	3.4074	3.7941	4.2740	5.0273		6.2529	4.9618	7.0623	2.4878	7.5346	4.3003
H19	4.5284	5.5995	3.3931	6.7700	2.1474	7.9699	3.8813	6.9859	1.0813	9.1802	3.4001	8.3373	2.1518	9.3427	2.4966	8.0543	4.9618	6.2529		10.1075	4.2925	8.7226	2.4807	10.3708
H20	5.5995	4.5284	6.7700	3.3931	7.9699	2.1474	6.9859	3.8813	9.1802	1.0813	8.3373	3.4001	9.3427	2.1518	8.0543	2.4966	6.2529	4.9618	10.1075		8.7226	4.2925	10.3708	2.4807
H21	4.6258	4.7760	3.3876	6.1820	3.8679	6.7467	2.1421	7.1851	3.3970	8.1396	1.0817	8.4999	2.1524	8.9236	4.9493	6.2416	2.4878	7.0623	4.2925	8.7226		9.3197	2.4765	9.9960
H22	4.7760	4.6258	6.1820	3.3876	6.7467	3.8679	7.1851	2.1421	8.1396	3.3970	8.4999	1.0817	8.9236	2.1524	6.2416	4.9493	7.0623	2.4878	8.7226	4.2925	9.3197		9.9960	2.4765
H23	5.2825	5.9583	3.8643	7.3456	3.3925	8.2563	3.3971	7.9920	2.1502	9.6108	2.1528	9.3799	1.0817	10.1139	4.3006	8.0097	4.3003	7.5346	2.4807	10.3708	2.4765	9.9960		11.1916
H24	5.9583	5.2825	7.3456	3.8643	8.2563	3.3925	7.9920	3.3971	9.6108	2.1502	9.3799	2.1528	10.1139	1.0817	8.0097	4.3006	7.5346	4.3003	10.3708	2.4807	9.9960	2.4765	11.1916

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	114.011	N1	C3	C5	115.482
N1	C3	C7	124.042	N2	N1	C3	114.011
N2	C4	C6	115.482	N2	C4	C8	124.042
C3	C5	C9	119.946	C3	C5	H15	118.596
C3	C7	C11	119.268	C3	C7	H17	119.342
C4	C6	C10	119.946	C4	C6	H16	118.596
C4	C8	C12	119.268	C4	C8	H18	119.342
C5	C3	C7	120.477	C5	C9	C13	119.838
C5	C9	H19	119.905	C6	C4	C8	120.477
C6	C10	C14	119.838	C6	C10	H20	119.905
C7	C11	C13	120.463	C7	C11	H21	119.677
C8	C12	C14	120.463	C8	C12	H22	119.677
C9	C5	H15	121.458	C9	C13	C11	120.008
C9	C13	H23	120.083	C10	C6	H16	121.458
C10	C14	C12	120.008	C10	C14	H24	120.083
C11	C7	H17	121.390	C11	C13	H23	119.909
C12	C8	H18	121.390	C12	C14	H24	119.909
C13	C9	H19	120.257	C13	C11	H21	119.859
C14	C10	H20	120.257	C14	C12	H22	119.859

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: MP2/Def2TZVPP

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/Def2TZVPP

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)