CCCBDB calculation results Page

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

Energy calculated at TPSSh/6-31G(2df,p)

	hartrees
Energy at 0K	-572.846000
Energy at 298.15K	-572.857312
HF Energy	-572.846000
Nuclear repulsion energy	750.372181

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 TPSSh/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3211	3099	0.00
2	A_g	3200	3088	0.00
3	A_g	3190	3078	0.00
4	A_g	3179	3068	0.00
5	A_g	3168	3057	0.00
6	A_g	1635	1577	0.00
7	A_g	1621	1564	0.00
8	A_g	1528	1475	0.00
9	A_g	1496	1444	0.00
10	A_g	1465	1414	0.00
11	A_g	1365	1317	0.00
12	A_g	1331	1284	0.00
13	A_g	1205	1162	0.00
14	A_g	1177	1136	0.00
15	A_g	1154	1113	0.00
16	A_g	1091	1053	0.00
17	A_g	1037	1001	0.00
18	A_g	1008	973	0.00
19	A_g	929	897	0.00
20	A_g	669	645	0.00
21	A_g	610	589	0.00
22	A_g	300	290	0.00
23	A_g	217	210	0.00
24	A_u	1005	970	1.24
25	A_u	981	947	0.02
26	A_u	956	923	6.86
27	A_u	869	839	0.02
28	A_u	806	778	51.65
29	A_u	707	682	53.47
30	A_u	557	538	7.64
31	A_u	412	398	0.01
32	A_u	305	294	0.68
33	A_u	63	61	1.21
34	A_u	26	25	0.04
35	B_g	1005	969	0.00
36	B_g	981	947	0.00
37	B_g	951	918	0.00
38	B_g	870	839	0.00
39	B_g	787	759	0.00
40	B_g	701	677	0.00
41	B_g	487	470	0.00
42	B_g	416	401	0.00
43	B_g	253	244	0.00
44	B_g	104	101	0.00
45	B_u	3211	3099	14.66
46	B_u	3200	3088	50.87
47	B_u	3190	3078	47.96
48	B_u	3179	3068	21.54
49	B_u	3168	3057	3.53
50	B_u	1631	1574	3.92
51	B_u	1616	1559	4.95
52	B_u	1511	1458	10.35
53	B_u	1479	1427	12.47
54	B_u	1362	1314	7.51
55	B_u	1325	1278	2.49
56	B_u	1252	1208	18.45
57	B_u	1177	1136	0.08
58	B_u	1168	1127	34.44
59	B_u	1094	1056	11.79
60	B_u	1037	1001	9.10
61	B_u	1007	972	2.82
62	B_u	830	801	0.54
63	B_u	618	596	0.91
64	B_u	532	513	6.78
65	B_u	519	501	24.13
66	B_u	79	76	1.75

Unscaled Zero Point Vibrational Energy (zpe) 41605.1 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 40148.9 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 TPSSh/6-31G(2df,p)

A	B	C
0.09121	0.00978	0.00883

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

Geometric Data calculated at TPSSh/6-31G(2df,p)

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.008	0.624
N2	0.008	-0.624
C3	1.277	1.237
C4	-1.277	-1.237
C5	1.280	2.635
C6	-1.280	-2.635
C7	2.488	0.529
C8	-2.488	-0.529
C9	2.488	3.331
C10	-2.488	-3.331
C11	3.689	1.228
C12	-3.689	-1.228
C13	3.693	2.629
C14	-3.693	-2.629
H15	0.327	3.153
H16	-0.327	-3.153
H17	2.463	-0.555
H18	-2.463	0.555
H19	2.487	4.417
H20	-2.487	-4.417
H21	4.629	0.685
H22	-4.629	-0.685
H23	4.636	3.167
H24	-4.636	-3.167

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	1.4237	2.2530	2.3878	3.4989	2.4980	2.7350	3.6821	4.6689	3.7460	4.1207	4.2093	4.9159	2.5510	3.7913	2.7382	2.4560	4.5395	5.6178	4.6375	4.8028	5.2949	5.9830
N2	1.2491		2.2530	1.4237	3.4989	2.3878	2.7350	2.4980	4.6689	3.6821	4.1207	3.7460	4.9159	4.2093	3.7913	2.5510	2.4560	2.7382	5.6178	4.5395	4.8028	4.6375	5.9830	5.2949
C3	1.4237	2.2530		3.5561	1.3977	4.6404	1.4029	4.1587	2.4191	5.9201	2.4119	5.5442	2.7884	6.2970	2.1388	4.6744	2.1491	3.8019	3.4020	6.7923	3.3972	6.2109	3.8742	7.3733
C4	2.2530	1.4237	3.5561		4.6404	1.3977	4.1587	1.4029	5.9201	2.4191	5.5442	2.4119	6.2970	2.7884	4.6744	2.1388	3.8019	2.1491	6.7923	3.4020	6.2109	3.3972	7.3733	3.8742
C5	2.3878	3.4989	1.3977	4.6404		5.8590	2.4277	4.9204	1.3942	7.0567	2.7893	6.2941	2.4130	7.2419	1.0852	6.0073	3.4021	4.2824	2.1520	7.9949	3.8753	6.7778	3.3981	8.2867
C6	3.4989	2.3878	4.6404	1.3977	5.8590		4.9204	2.4277	7.0567	1.3942	6.2941	2.7893	7.2419	2.4130	6.0073	1.0852	4.2824	3.4021	7.9949	2.1520	6.7778	3.8753	8.2867	3.3981
C7	2.4980	2.7350	1.4029	4.1587	2.4277	4.9204		5.0873	2.8024	6.2979	1.3896	6.4220	2.4214	6.9413	3.3997	4.6351	1.0841	4.9512	3.8878	7.0151	2.1466	7.2198	3.4022	8.0260
C8	2.7350	2.4980	4.1587	1.4029	4.9204	2.4277	5.0873		6.2979	2.8024	6.4220	1.3896	6.9413	2.4214	4.6351	3.3997	4.9512	1.0841	7.0151	3.8878	7.2198	2.1466	8.0260	3.4022
C9	3.6821	4.6689	2.4191	5.9201	1.3942	7.0567	2.8024	6.2979		8.3159	2.4217	7.6776	1.3949	8.5869	2.1685	7.0694	3.8863	5.6765	1.0854	9.2079	3.4042	8.1720	2.1546	9.6430
C10	4.6689	3.6821	5.9201	2.4191	7.0567	1.3942	6.2979	2.8024	8.3159		7.6776	2.4217	8.5869	1.3949	7.0694	2.1685	5.6765	3.8863	9.2079	1.0854	8.1720	3.4042	9.6430	2.1546
C11	3.7460	4.1207	2.4119	5.5442	2.7893	6.2941	1.3896	6.4220	2.4217	7.6776		7.7759	1.4008	8.3291	3.8741	5.9435	2.1638	6.1887	3.4075	8.3671	1.0860	8.5350	2.1579	9.4142
C12	4.1207	3.7460	5.5442	2.4119	6.2941	2.7893	6.4220	1.3896	7.6776	2.4217	7.7759		8.3291	1.4008	5.9435	3.8741	6.1887	2.1638	8.3671	3.4075	8.5350	1.0860	9.4142	2.1579
C13	4.2093	4.9159	2.7884	6.2970	2.4130	7.2419	2.4214	6.9413	1.3949	8.5869	1.4008	8.3291		9.0669	3.4069	7.0426	3.4133	6.4964	2.1566	9.3723	2.1578	8.9577	1.0858	10.1478
C14	4.9159	4.2093	6.2970	2.7884	7.2419	2.4130	6.9413	2.4214	8.5869	1.3949	8.3291	1.4008	9.0669		7.0426	3.4069	6.4964	3.4133	9.3723	2.1566	8.9577	2.1578	10.1478	1.0858
H15	2.5510	3.7913	2.1388	4.6744	1.0852	6.0073	3.3997	4.6351	2.1685	7.0694	3.8741	5.9435	3.4069	7.0426		6.3406	4.2796	3.8127	2.5024	8.0763	4.9601	6.2684	4.3095	8.0363
H16	3.7913	2.5510	4.6744	2.1388	6.0073	1.0852	4.6351	3.3997	7.0694	2.1685	5.9435	3.8741	7.0426	3.4069	6.3406		3.8127	4.2796	8.0763	2.5024	6.2684	4.9601	8.0363	4.3095
H17	2.7382	2.4560	2.1491	3.8019	3.4021	4.2824	1.0841	4.9512	3.8863	5.6765	2.1638	6.1887	3.4133	6.4964	4.2796	3.8127		5.0497	4.9717	6.2784	2.4955	7.0933	4.3099	7.5648
H18	2.4560	2.7382	3.8019	2.1491	4.2824	3.4021	4.9512	1.0841	5.6765	3.8863	6.1887	2.1638	6.4964	3.4133	3.8127	4.2796	5.0497		6.2784	4.9717	7.0933	2.4955	7.5648	4.3099
H19	4.5395	5.6178	3.4020	6.7923	2.1520	7.9949	3.8878	7.0151	1.0854	9.2079	3.4075	8.3671	2.1566	9.3723	2.5024	8.0763	4.9717	6.2784		10.1377	4.3031	8.7557	2.4863	10.4046
H20	5.6178	4.5395	6.7923	3.4020	7.9949	2.1520	7.0151	3.8878	9.2079	1.0854	8.3671	3.4075	9.3723	2.1566	8.0763	2.5024	6.2784	4.9717	10.1377		8.7557	4.3031	10.4046	2.4863
H21	4.6375	4.8028	3.3972	6.2109	3.8753	6.7778	2.1466	7.2198	3.4042	8.1720	1.0860	8.5350	2.1578	8.9577	4.9601	6.2684	2.4955	7.0933	4.3031	8.7557		9.3587	2.4823	10.0341
H22	4.8028	4.6375	6.2109	3.3972	6.7778	3.8753	7.2198	2.1466	8.1720	3.4042	8.5350	1.0860	8.9577	2.1578	6.2684	4.9601	7.0933	2.4955	8.7557	4.3031	9.3587		10.0341	2.4823
H23	5.2949	5.9830	3.8742	7.3733	3.3981	8.2867	3.4022	8.0260	2.1546	9.6430	2.1579	9.4142	1.0858	10.1478	4.3095	8.0363	4.3099	7.5648	2.4863	10.4046	2.4823	10.0341		11.2296
H24	5.9830	5.2949	7.3733	3.8742	8.2867	3.3981	8.0260	3.4022	9.6430	2.1546	9.4142	2.1579	10.1478	1.0858	8.0363	4.3095	7.5648	4.3099	10.4046	2.4863	10.0341	2.4823	11.2296

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	114.746	N1	C3	C5	115.624
N1	C3	C7	124.186	N2	N1	C3	114.746
N2	C4	C6	115.624	N2	C4	C8	124.186
C3	C5	C9	120.099	C3	C5	H15	118.408
C3	C7	C11	119.463	C3	C7	H17	119.004
C4	C6	C10	120.099	C4	C6	H16	118.408
C4	C8	C12	119.463	C4	C8	H18	119.004
C5	C3	C7	120.190	C5	C9	C13	119.802
C5	C9	H19	119.911	C6	C4	C8	120.190
C6	C10	C14	119.802	C6	C10	H20	119.911
C7	C11	C13	120.395	C7	C11	H21	119.749
C8	C12	C14	120.395	C8	C12	H22	119.749
C9	C5	H15	121.493	C9	C13	C11	120.051
C9	C13	H23	120.070	C10	C6	H16	121.493
C10	C14	C12	120.051	C10	C14	H24	120.070
C11	C7	H17	121.533	C11	C13	H23	119.879
C12	C8	H18	121.533	C12	C14	H24	119.879
C13	C9	H19	120.287	C13	C11	H21	119.856
C14	C10	H20	120.287	C14	C12	H22	119.856

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: TPSSh/6-31G(2df,p)

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: TPSSh/6-31G(2df,p)

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)