CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/3-21G*

	hartrees
Energy at 0K	-568.971159
Energy at 298.15K	-568.982969
HF Energy	-568.971159
Nuclear repulsion energy	750.095729

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 HSEh1PBE/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3262	3131	0.00
2	A_g	3251	3121	0.00
3	A_g	3239	3109	0.00
4	A_g	3228	3098	0.00
5	A_g	3217	3088	0.00
6	A_g	1653	1586	0.00
7	A_g	1636	1570	0.00
8	A_g	1539	1477	0.00
9	A_g	1521	1460	0.00
10	A_g	1410	1354	0.00
11	A_g	1372	1317	0.00
12	A_g	1368	1313	0.00
13	A_g	1237	1187	0.00
14	A_g	1231	1181	0.00
15	A_g	1168	1121	0.00
16	A_g	1119	1074	0.00
17	A_g	1061	1019	0.00
18	A_g	1044	1002	0.00
19	A_g	939	901	0.00
20	A_g	706	678	0.00
21	A_g	653	627	0.00
22	A_g	309	296	0.00
23	A_g	224	215	0.00
24	A_u	1075	1032	6.10
25	A_u	1047	1005	0.02
26	A_u	1006	966	16.12
27	A_u	896	860	0.00
28	A_u	839	805	56.70
29	A_u	739	710	139.25
30	A_u	578	555	20.48
31	A_u	435	418	0.00
32	A_u	316	303	0.69
33	A_u	67	64	1.70
34	A_u	40	39	0.07
35	B_g	1073	1030	0.00
36	B_g	1047	1005	0.00
37	B_g	1000	960	0.00
38	B_g	897	861	0.00
39	B_g	819	786	0.00
40	B_g	737	707	0.00
41	B_g	516	495	0.00
42	B_g	439	422	0.00
43	B_g	283	272	0.00
44	B_g	136	130	0.00
45	B_u	3261	3131	9.55
46	B_u	3251	3121	15.44
47	B_u	3239	3109	27.91
48	B_u	3228	3098	13.97
49	B_u	3217	3088	1.52
50	B_u	1653	1587	1.94
51	B_u	1634	1568	7.34
52	B_u	1544	1482	28.34
53	B_u	1513	1453	19.69
54	B_u	1380	1324	5.83
55	B_u	1365	1310	5.21
56	B_u	1266	1215	9.98
57	B_u	1231	1181	0.23
58	B_u	1207	1159	49.55
59	B_u	1122	1077	17.78
60	B_u	1060	1017	18.76
61	B_u	1044	1002	0.39
62	B_u	848	814	0.89
63	B_u	658	632	0.43
64	B_u	564	541	8.24
65	B_u	535	513	23.91
66	B_u	83	80	1.74

Unscaled Zero Point Vibrational Energy (zpe) 42633.9 cm^-1
Scaled (by 0.9599) Zero Point Vibrational Energy (zpe) 40924.3 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 HSEh1PBE/3-21G*

A	B	C
0.09145	0.00975	0.00881

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

Geometric Data calculated at HSEh1PBE/3-21G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.017	0.642
N2	0.017	-0.642
C3	1.264	1.257
C4	-1.264	-1.257
C5	1.270	2.653
C6	-1.270	-2.653
C7	2.475	0.555
C8	-2.475	-0.555
C9	2.475	3.348
C10	-2.475	-3.348
C11	3.675	1.248
C12	-3.675	-1.248
C13	3.679	2.647
C14	-3.679	-2.647
H15	0.316	3.166
H16	-0.316	-3.166
H17	2.434	-0.527
H18	-2.434	0.527
H19	2.475	4.432
H20	-2.475	-4.432
H21	4.614	0.705
H22	-4.614	-0.705
H23	4.620	3.185
H24	-4.620	-3.185

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		1.2838	1.4205	2.2716	2.3881	3.5255	2.4927	2.7339	3.6783	4.6860	3.7414	4.1180	4.2047	4.9222	2.5463	3.8195	2.7150	2.4204	4.5360	5.6379	4.6309	4.7904	5.2887	5.9867
N2	1.2838		2.2716	1.4205	3.5255	2.3881	2.7339	2.4927	4.6860	3.6783	4.1180	3.7414	4.9222	4.2047	3.8195	2.5463	2.4204	2.7150	5.6379	4.5360	4.7904	4.6309	5.9867	5.2887
C3	1.4205	2.2716		3.5647	1.3964	4.6595	1.3996	4.1543	2.4163	5.9313	2.4117	5.5380	2.7868	6.2985	2.1314	4.6967	2.1332	3.7694	3.3982	6.8076	3.3954	6.1963	3.8711	7.3726
C4	2.2716	1.4205	3.5647		4.6595	1.3964	4.1543	1.3996	5.9313	2.4163	5.5380	2.4117	6.2985	2.7868	4.6967	2.1314	3.7694	2.1332	6.8076	3.3982	6.1963	3.3954	7.3726	3.8711
C5	2.3881	3.5255	1.3964	4.6595		5.8835	2.4194	4.9313	1.3903	7.0739	2.7856	6.2993	2.4090	7.2518	1.0832	6.0318	3.3862	4.2716	2.1483	8.0143	3.8699	6.7750	3.3920	8.2939
C6	3.5255	2.3881	4.6595	1.3964	5.8835		4.9313	2.4194	7.0739	1.3903	6.2993	2.7856	7.2518	2.4090	6.0318	1.0832	4.2716	3.3862	8.0143	2.1483	6.7750	3.8699	8.2939	3.3920
C7	2.4927	2.7339	1.3996	4.1543	2.4194	4.9313		5.0722	2.7929	6.3030	1.3864	6.4089	2.4137	6.9370	3.3877	4.6514	1.0823	4.9089	3.8768	7.0265	2.1445	7.1996	3.3945	8.0205
C8	2.7339	2.4927	4.1543	1.3996	4.9313	2.4194	5.0722		6.3030	2.7929	6.4089	1.3864	6.9370	2.4137	4.6514	3.3877	4.9089	1.0823	7.0265	3.8768	7.1996	2.1445	8.0205	3.3945
C9	3.6783	4.6860	2.4163	5.9313	1.3903	7.0739	2.7929	6.3030		8.3264	2.4190	7.6776	1.3940	8.5910	2.1661	7.0867	3.8747	5.6619	1.0839	9.2210	3.4003	8.1653	2.1518	9.6448
C10	4.6860	3.6783	5.9313	2.4163	7.0739	1.3903	6.3030	2.7929	8.3264		7.6776	2.4190	8.5910	1.3940	7.0867	2.1661	5.6619	3.8747	9.2210	1.0839	8.1653	3.4003	9.6448	2.1518
C11	3.7414	4.1180	2.4117	5.5380	2.7856	6.2993	1.3864	6.4089	2.4190	7.6776		7.7630	1.3986	8.3223	3.8683	5.9512	2.1656	6.1521	3.4024	8.3722	1.0843	8.5162	2.1555	9.4060
C12	4.1180	3.7414	5.5380	2.4117	6.2993	2.7856	6.4089	1.3864	7.6776	2.4190	7.7630		8.3223	1.3986	5.9512	3.8683	6.1521	2.1656	8.3722	3.4024	8.5162	1.0843	9.4060	2.1555
C13	4.2047	4.9222	2.7868	6.2985	2.4090	7.2518	2.4137	6.9370	1.3940	8.5910	1.3986	8.3223		9.0646	3.4030	7.0534	3.4087	6.4707	2.1532	9.3800	2.1550	8.9448	1.0843	10.1437
C14	4.9222	4.2047	6.2985	2.7868	7.2518	2.4090	6.9370	2.4137	8.5910	1.3940	8.3223	1.3986	9.0646		7.0534	3.4030	6.4707	3.4087	9.3800	2.1532	8.9448	2.1550	10.1437	1.0843
H15	2.5463	3.8195	2.1314	4.6967	1.0832	6.0318	3.3877	4.6514	2.1661	7.0867	3.8683	5.9512	3.4030	7.0534		6.3637	4.2569	3.8121	2.5029	8.0945	4.9526	6.2681	4.3041	8.0442
H16	3.8195	2.5463	4.6967	2.1314	6.0318	1.0832	4.6514	3.3877	7.0867	2.1661	5.9512	3.8683	7.0534	3.4030	6.3637		3.8121	4.2569	8.0945	2.5029	6.2681	4.9526	8.0442	4.3041
H17	2.7150	2.4204	2.1332	3.7694	3.3862	4.2716	1.0823	4.9089	3.8747	5.6619	2.1656	6.1521	3.4087	6.4707	4.2569	3.8121		4.9810	4.9585	6.2734	2.5034	7.0503	4.3078	7.5389
H18	2.4204	2.7150	3.7694	2.1332	4.2716	3.3862	4.9089	1.0823	5.6619	3.8747	6.1521	2.1656	6.4707	3.4087	3.8121	4.2569	4.9810		6.2734	4.9585	7.0503	2.5034	7.5389	4.3078
H19	4.5360	5.6379	3.3982	6.8076	2.1483	8.0143	3.8768	7.0265	1.0839	9.2210	3.4024	8.3722	2.1532	9.3800	2.5029	8.0945	4.9585	6.2734		10.1525	4.2969	8.7546	2.4807	10.4101
H20	5.6379	4.5360	6.8076	3.3982	8.0143	2.1483	7.0265	3.8768	9.2210	1.0839	8.3722	3.4024	9.3800	2.1532	8.0945	2.5029	6.2734	4.9585	10.1525		8.7546	4.2969	10.4101	2.4807
H21	4.6309	4.7904	3.3954	6.1963	3.8699	6.7750	2.1445	7.1996	3.4003	8.1653	1.0843	8.5162	2.1550	8.9448	4.9526	6.2681	2.5034	7.0503	4.2969	8.7546		9.3348	2.4805	10.0201
H22	4.7904	4.6309	6.1963	3.3954	6.7750	3.8699	7.1996	2.1445	8.1653	3.4003	8.5162	1.0843	8.9448	2.1550	6.2681	4.9526	7.0503	2.5034	8.7546	4.2969	9.3348		10.0201	2.4805
H23	5.2887	5.9867	3.8711	7.3726	3.3920	8.2939	3.3945	8.0205	2.1518	9.6448	2.1555	9.4060	1.0843	10.1437	4.3041	8.0442	4.3078	7.5389	2.4807	10.4101	2.4805	10.0201		11.2238
H24	5.9867	5.2887	7.3726	3.8711	8.2939	3.3920	8.0205	3.3945	9.6448	2.1518	9.4060	2.1555	10.1437	1.0843	8.0442	4.3041	7.5389	4.3078	10.4101	2.4807	10.0201	2.4805	11.2238

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	114.188	N1	C3	C5	115.937
N1	C3	C7	124.234	N2	N1	C3	114.188
N2	C4	C6	115.937	N2	C4	C8	124.234
C3	C5	C9	120.243	C3	C5	H15	117.984
C3	C7	C11	119.910	C3	C7	H17	117.957
C4	C6	C10	120.243	C4	C6	H16	117.984
C4	C8	C12	119.910	C4	C8	H18	117.957
C5	C3	C7	119.829	C5	C9	C13	119.821
C5	C9	H19	120.017	C6	C4	C8	119.829
C6	C10	C14	119.821	C6	C10	H20	120.017
C7	C11	C13	120.152	C7	C11	H21	119.946
C8	C12	C14	120.152	C8	C12	H22	119.946
C9	C5	H15	121.773	C9	C13	C11	120.045
C9	C13	H23	119.999	C10	C6	H16	121.773
C10	C14	C12	120.045	C10	C14	H24	119.999
C11	C7	H17	122.133	C11	C13	H23	119.955
C12	C8	H18	122.133	C12	C14	H24	119.955
C13	C9	H19	120.162	C13	C11	H21	119.902
C14	C10	H20	120.162	C14	C12	H22	119.902

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/3-21G* Charges (e)

Number	Element	Mulliken
1	N	-0.353
2	N	-0.353
3	C	0.218
4	C	0.218
5	C	-0.182
6	C	-0.182
7	C	-0.181
8	C	-0.181
9	C	-0.227
10	C	-0.227
11	C	-0.228
12	C	-0.228
13	C	-0.209
14	C	-0.209
15	H	0.236
16	H	0.236
17	H	0.247
18	H	0.247
19	H	0.226
20	H	0.226
21	H	0.227
22	H	0.227
23	H	0.226
24	H	0.226

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-64.474	5.481	0.000
y	5.481	-66.877	0.000
z	0.000	0.000	-88.093

Traceless
	x	y	z
x	13.011	5.481	0.000
y	5.481	9.406	0.000
z	0.000	0.000	-22.417

Polar
3z²-r²	-44.835
x²-y²	2.403
xy	5.481
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	32.038	10.690	0.000
y	10.690	28.332	0.000
z	0.000	0.000	4.916

<r²> (average value of r²) Å²

<r²>	1096.638
(<r²>)^1/2	33.116

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: HSEh1PBE/3-21G*

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: HSEh1PBE/3-21G*

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)