CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-31G**

	hartrees
Energy at 0K	-572.060155
Energy at 298.15K	-572.071178
HF Energy	-572.060155
Nuclear repulsion energy	746.478085

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 PBEPBE/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3154	3111	0.00
2	A_g	3146	3103	0.00
3	A_g	3136	3093	0.00
4	A_g	3126	3083	0.00
5	A_g	3116	3073	0.00
6	A_g	1610	1588	0.00
7	A_g	1593	1571	0.00
8	A_g	1488	1467	0.00
9	A_g	1463	1442	0.00
10	A_g	1427	1408	0.00
11	A_g	1377	1358	0.00
12	A_g	1293	1275	0.00
13	A_g	1182	1166	0.00
14	A_g	1151	1135	0.00
15	A_g	1132	1116	0.00
16	A_g	1069	1054	0.00
17	A_g	1019	1005	0.00
18	A_g	986	973	0.00
19	A_g	915	902	0.00
20	A_g	662	653	0.00
21	A_g	604	596	0.00
22	A_g	299	295	0.00
23	A_g	217	214	0.00
24	A_u	967	954	0.77
25	A_u	948	935	0.02
26	A_u	916	903	7.56
27	A_u	831	819	0.00
28	A_u	773	762	52.38
29	A_u	681	671	58.20
30	A_u	539	531	7.64
31	A_u	401	396	0.01
32	A_u	294	290	0.77
33	A_u	61	60	1.30
34	A_u	26	26	0.06
35	B_g	967	954	0.00
36	B_g	948	935	0.00
37	B_g	911	899	0.00
38	B_g	832	820	0.00
39	B_g	753	743	0.00
40	B_g	675	666	0.00
41	B_g	471	465	0.00
42	B_g	405	399	0.00
43	B_g	244	241	0.00
44	B_g	103	102	0.00
45	B_u	3154	3111	14.47
46	B_u	3145	3102	42.86
47	B_u	3136	3093	35.65
48	B_u	3126	3083	18.10
49	B_u	3116	3073	5.26
50	B_u	1608	1586	5.70
51	B_u	1589	1567	3.70
52	B_u	1477	1457	8.11
53	B_u	1449	1429	12.44
54	B_u	1373	1354	6.04
55	B_u	1287	1270	1.74
56	B_u	1234	1217	25.45
57	B_u	1151	1135	0.41
58	B_u	1140	1125	34.20
59	B_u	1073	1058	15.16
60	B_u	1019	1005	11.57
61	B_u	985	972	4.16
62	B_u	820	808	0.78
63	B_u	611	602	0.75
64	B_u	529	522	6.14
65	B_u	517	510	23.44
66	B_u	82	81	1.73

Unscaled Zero Point Vibrational Energy (zpe) 40763.5 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 40205.1 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 PBEPBE/6-31G**

A	B	C
0.09009	0.00970	0.00875

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

Geometric Data calculated at PBEPBE/6-31G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.009	0.638
N2	0.009	-0.638
C3	1.278	1.235
C4	-1.278	-1.235
C5	1.286	2.644
C6	-1.286	-2.644
C7	2.499	0.524
C8	-2.499	-0.524
C9	2.499	3.341
C10	-2.499	-3.341
C11	3.705	1.226
C12	-3.705	-1.226
C13	3.710	2.634
C14	-3.710	-2.634
H15	0.323	3.162
H16	-0.323	-3.162
H17	2.465	-0.568
H18	-2.465	0.568
H19	2.502	4.435
H20	-2.502	-4.435
H21	4.653	0.679
H22	-4.653	-0.679
H23	4.661	3.175
H24	-4.661	-3.175

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		1.2764	1.4183	2.2629	2.3877	3.5224	2.5104	2.7485	3.6874	4.6947	3.7597	4.1397	4.2203	4.9403	2.5460	3.8136	2.7515	2.4569	4.5518	5.6528	4.6616	4.8274	5.3142	6.0155
N2	1.2764		2.2629	1.4183	3.5224	2.3877	2.7485	2.5104	4.6947	3.6874	4.1397	3.7597	4.9403	4.2203	3.8136	2.5460	2.4569	2.7515	5.6528	4.5518	4.8274	4.6616	6.0155	5.3142
C3	1.4183	2.2629		3.5547	1.4091	4.6504	1.4133	4.1668	2.4346	5.9340	2.4270	5.5575	2.8056	6.3127	2.1509	4.6800	2.1587	3.8014	3.4260	6.8146	3.4205	6.2320	3.8998	7.3975
C4	2.2629	1.4183	3.5547		4.6504	1.4091	4.1668	1.4133	5.9340	2.4346	5.5575	2.4270	6.3127	2.8056	4.6800	2.1509	3.8014	2.1587	6.8146	3.4260	6.2320	3.4205	7.3975	3.8998
C5	2.3877	3.5224	1.4091	4.6504		5.8811	2.4428	4.9365	1.3991	7.0823	2.8040	6.3158	2.4241	7.2678	1.0937	6.0257	3.4217	4.2870	2.1644	8.0292	3.8985	6.8055	3.4162	8.3208
C6	3.5224	2.3877	4.6504	1.4091	5.8811		4.9365	2.4428	7.0823	1.3991	6.3158	2.8040	7.2678	2.4241	6.0257	1.0937	4.2870	3.4217	8.0292	2.1644	6.8055	3.8985	8.3208	3.4162
C7	2.5104	2.7485	1.4133	4.1668	2.4428	4.9365		5.1073	2.8173	6.3188	1.3950	6.4462	2.4324	6.9663	3.4202	4.6428	1.0927	4.9640	3.9112	7.0430	2.1591	7.2526	3.4208	8.0594
C8	2.7485	2.5104	4.1668	1.4133	4.9365	2.4428	5.1073		6.3188	2.8173	6.4462	1.3950	6.9663	2.4324	4.6428	3.4202	4.9640	1.0927	7.0430	3.9112	7.2526	2.1591	8.0594	3.4208
C9	3.6874	4.6947	2.4346	5.9340	1.3991	7.0823	2.8173	6.3188		8.3453	2.4349	7.7040	1.4026	8.6173	2.1837	7.0898	3.9096	5.6860	1.0939	9.2458	3.4245	8.2045	2.1679	9.6817
C10	4.6947	3.6874	5.9340	2.4346	7.0823	1.3991	6.3188	2.8173	8.3453		7.7040	2.4349	8.6173	1.4026	7.0898	2.1837	5.6860	3.9096	9.2458	1.0939	8.2045	3.4245	9.6817	2.1679
C11	3.7597	4.1397	2.4270	5.5575	2.8040	6.3158	1.3950	6.4462	2.4349	7.7040		7.8048	1.4078	8.3594	3.8972	5.9565	2.1810	6.2043	3.4276	8.4005	1.0945	8.5720	2.1713	9.4528
C12	4.1397	3.7597	5.5575	2.4270	6.3158	2.8040	6.4462	1.3950	7.7040	2.4349	7.8048		8.3594	1.4078	5.9565	3.8972	6.2043	2.1810	8.4005	3.4276	8.5720	1.0945	9.4528	2.1713
C13	4.2203	4.9403	2.8056	6.3127	2.4241	7.2678	2.4324	6.9663	1.4026	8.6173	1.4078	8.3594		9.0998	3.4283	7.0612	3.4355	6.5110	2.1694	9.4104	2.1703	8.9951	1.0942	10.1892
C14	4.9403	4.2203	6.3127	2.8056	7.2678	2.4241	6.9663	2.4324	8.6173	1.4026	8.3594	1.4078	9.0998		7.0612	3.4283	6.5110	3.4355	9.4104	2.1694	8.9951	2.1703	10.1892	1.0942
H15	2.5460	3.8136	2.1509	4.6800	1.0937	6.0257	3.4202	4.6428	2.1837	7.0898	3.8972	5.9565	3.4283	7.0612		6.3578	4.3015	3.8080	2.5232	8.1057	4.9917	6.2859	4.3380	8.0626
H16	3.8136	2.5460	4.6800	2.1509	6.0257	1.0937	4.6428	3.4202	7.0898	2.1837	5.9565	3.8972	7.0612	3.4283	6.3578		3.8080	4.3015	8.1057	2.5232	6.2859	4.9917	8.0626	4.3380
H17	2.7515	2.4569	2.1587	3.8014	3.4217	4.2870	1.0927	4.9640	3.9096	5.6860	2.1810	6.2043	3.4355	6.5110	4.3015	3.8080		5.0583	5.0034	6.2942	2.5186	7.1182	4.3402	7.5874
H18	2.4569	2.7515	3.8014	2.1587	4.2870	3.4217	4.9640	1.0927	5.6860	3.9096	6.2043	2.1810	6.5110	3.4355	3.8080	4.3015	5.0583		6.2942	5.0034	7.1182	2.5186	7.5874	4.3402
H19	4.5518	5.6528	3.4260	6.8146	2.1644	8.0292	3.9112	7.0430	1.0939	9.2458	3.4276	8.4005	2.1694	9.4104	2.5232	8.1057	5.0034	6.2942		10.1841	4.3289	8.7942	2.5000	10.4509
H20	5.6528	4.5518	6.8146	3.4260	8.0292	2.1644	7.0430	3.9112	9.2458	1.0939	8.4005	3.4276	9.4104	2.1694	8.1057	2.5232	6.2942	5.0034	10.1841		8.7942	4.3289	10.4509	2.5000
H21	4.6616	4.8274	3.4205	6.2320	3.8985	6.8055	2.1591	7.2526	3.4245	8.2045	1.0945	8.5720	2.1703	8.9951	4.9917	6.2859	2.5186	7.1182	4.3289	8.7942		9.4042	2.4966	10.0796
H22	4.8274	4.6616	6.2320	3.4205	6.8055	3.8985	7.2526	2.1591	8.2045	3.4245	8.5720	1.0945	8.9951	2.1703	6.2859	4.9917	7.1182	2.5186	8.7942	4.3289	9.4042		10.0796	2.4966
H23	5.3142	6.0155	3.8998	7.3975	3.4162	8.3208	3.4208	8.0594	2.1679	9.6817	2.1713	9.4528	1.0942	10.1892	4.3380	8.0626	4.3402	7.5874	2.5000	10.4509	2.4966	10.0796		11.2795
H24	6.0155	5.3142	7.3975	3.8998	8.3208	3.4162	8.0594	3.4208	9.6817	2.1679	9.4528	2.1713	10.1892	1.0942	8.0626	4.3380	7.5874	4.3402	10.4509	2.5000	10.0796	2.4966	11.2795

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	114.131	N1	C3	C5	115.233
N1	C3	C7	124.890	N2	N1	C3	114.131
N2	C4	C6	115.233	N2	C4	C8	124.890
C3	C5	C9	120.214	C3	C5	H15	117.940
C3	C7	C11	119.585	C3	C7	H17	118.387
C4	C6	C10	120.214	C4	C6	H16	117.940
C4	C8	C12	119.585	C4	C8	H18	118.387
C5	C3	C7	119.877	C5	C9	C13	119.817
C5	C9	H19	120.000	C6	C4	C8	119.877
C6	C10	C14	119.817	C6	C10	H20	120.000
C7	C11	C13	120.420	C7	C11	H21	119.805
C8	C12	C14	120.420	C8	C12	H22	119.805
C9	C5	H15	121.846	C9	C13	C11	120.087
C9	C13	H23	120.021	C10	C6	H16	121.846
C10	C14	C12	120.087	C10	C14	H24	120.021
C11	C7	H17	122.028	C11	C13	H23	119.892
C12	C8	H18	122.028	C12	C14	H24	119.892
C13	C9	H19	120.183	C13	C11	H21	119.775
C14	C10	H20	120.183	C14	C12	H22	119.775

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G** Charges (e)

Number	Element	Mulliken
1	N	-0.298
2	N	-0.298
3	C	0.227
4	C	0.227
5	C	-0.088
6	C	-0.088
7	C	-0.064
8	C	-0.064
9	C	-0.109
10	C	-0.109
11	C	-0.119
12	C	-0.119
13	C	-0.085
14	C	-0.085
15	H	0.107
16	H	0.107
17	H	0.118
18	H	0.118
19	H	0.104
20	H	0.104
21	H	0.104
22	H	0.104
23	H	0.102
24	H	0.102

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	-65.344	5.238	0.000
y	5.238	-67.996	0.000
z	0.000	0.000	-84.755

Traceless
	x	y	z
x	11.031	5.238	0.000
y	5.238	7.054	0.000
z	0.000	0.000	-18.085

Polar
3z²-r²	-36.171
x²-y²	2.652
xy	5.238
xz	0.000
yz	0.000

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

	x	y	z
x	37.111	12.741	0.000
y	12.741	31.576	0.000
z	0.000	0.000	6.883

<r²> (average value of r²) Å²

<r²>	1103.826
(<r²>)^1/2	33.224

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: PBEPBE/6-31G**

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: PBEPBE/6-31G**

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)