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	-568.983004
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	3142	0.00
2	A_g	3251	3132	0.00
3	A_g	3239	3120	0.00
4	A_g	3228	3109	0.00
5	A_g	3217	3099	0.00
6	A_g	1653	1592	0.00
7	A_g	1636	1576	0.00
8	A_g	1539	1483	0.00
9	A_g	1521	1465	0.00
10	A_g	1410	1358	0.00
11	A_g	1372	1321	0.00
12	A_g	1368	1317	0.00
13	A_g	1237	1191	0.00
14	A_g	1231	1186	0.00
15	A_g	1168	1125	0.00
16	A_g	1119	1078	0.00
17	A_g	1061	1022	0.00
18	A_g	1044	1006	0.00
19	A_g	939	904	0.00
20	A_g	706	680	0.00
21	A_g	653	629	0.00
22	A_g	309	297	0.00
23	A_g	224	215	0.00
24	A_u	1075	1036	6.10
25	A_u	1047	1008	0.02
26	A_u	1006	969	16.12
27	A_u	896	863	0.00
28	A_u	839	808	56.70
29	A_u	739	712	139.25
30	A_u	578	557	20.48
31	A_u	435	419	0.00
32	A_u	316	304	0.69
33	A_u	67	65	1.70
34	A_u	40	39	0.07
35	B_g	1073	1034	0.00
36	B_g	1047	1009	0.00
37	B_g	1000	963	0.00
38	B_g	897	864	0.00
39	B_g	819	789	0.00
40	B_g	737	709	0.00
41	B_g	516	497	0.00
42	B_g	439	423	0.00
43	B_g	283	273	0.00
44	B_g	136	131	0.00
45	B_u	3261	3142	9.55
46	B_u	3251	3132	15.44
47	B_u	3239	3120	27.91
48	B_u	3228	3109	13.97
49	B_u	3217	3099	1.52
50	B_u	1653	1593	1.94
51	B_u	1634	1574	7.34
52	B_u	1544	1488	28.34
53	B_u	1513	1458	19.69
54	B_u	1380	1329	5.83
55	B_u	1365	1315	5.21
56	B_u	1266	1219	9.98
57	B_u	1231	1186	0.23
58	B_u	1207	1163	49.55
59	B_u	1122	1081	17.78
60	B_u	1060	1021	18.76
61	B_u	1044	1006	0.39
62	B_u	848	817	0.89
63	B_u	658	634	0.43
64	B_u	564	543	8.24
65	B_u	535	515	23.91
66	B_u	83	80	1.74

Unscaled Zero Point Vibrational Energy (zpe) 42633.9 cm^-1
Scaled (by 0.9633) Zero Point Vibrational Energy (zpe) 41069.3 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)