CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/6-31G**

	hartrees
Energy at 0K	-572.152162
Energy at 298.15K	-572.163618
HF Energy	-572.152162
Nuclear repulsion energy	752.209200

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3250	3101	0.00
2	A_g	3239	3091	0.00
3	A_g	3230	3082	0.00
4	A_g	3220	3072	0.00
5	A_g	3209	3062	0.00
6	A_g	1685	1608	0.00
7	A_g	1668	1591	0.00
8	A_g	1597	1524	0.00
9	A_g	1524	1454	0.00
10	A_g	1501	1433	0.00
11	A_g	1402	1337	0.00
12	A_g	1341	1280	0.00
13	A_g	1229	1173	0.00
14	A_g	1186	1132	0.00
15	A_g	1176	1123	0.00
16	A_g	1105	1054	0.00
17	A_g	1055	1007	0.00
18	A_g	1021	974	0.00
19	A_g	950	907	0.00
20	A_g	685	654	0.00
21	A_g	625	596	0.00
22	A_g	309	295	0.00
23	A_g	226	215	0.00
24	A_u	1014	968	0.79
25	A_u	996	951	0.02
26	A_u	959	916	9.13
27	A_u	867	828	0.01
28	A_u	804	767	61.82
29	A_u	708	676	65.95
30	A_u	563	537	9.44
31	A_u	418	399	0.01
32	A_u	309	295	0.76
33	A_u	65	62	1.31
34	A_u	26	25	0.03
35	B_g	1014	968	0.00
36	B_g	996	951	0.00
37	B_g	954	911	0.00
38	B_g	868	829	0.00
39	B_g	783	748	0.00
40	B_g	702	670	0.00
41	B_g	491	469	0.00
42	B_g	422	403	0.00
43	B_g	261	249	0.00
44	B_g	106	101	0.00
45	B_u	3249	3101	10.76
46	B_u	3239	3091	33.22
47	B_u	3229	3082	35.89
48	B_u	3220	3072	17.76
49	B_u	3209	3062	2.71
50	B_u	1679	1602	3.22
51	B_u	1661	1585	4.88
52	B_u	1537	1467	11.75
53	B_u	1502	1433	14.29
54	B_u	1398	1334	8.32
55	B_u	1334	1273	1.29
56	B_u	1287	1228	29.28
57	B_u	1186	1132	0.27
58	B_u	1179	1125	29.30
59	B_u	1109	1058	14.85
60	B_u	1054	1006	12.41
61	B_u	1020	973	3.74
62	B_u	850	811	0.80
63	B_u	631	603	0.76
64	B_u	547	522	4.77
65	B_u	534	510	25.84
66	B_u	85	81	1.80

Unscaled Zero Point Vibrational Energy (zpe) 42248.6 cm^-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 40317.8 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/6-31G**

A	B	C
0.09157	0.00984	0.00888

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

Geometric Data calculated at HSEh1PBE/6-31G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.006	0.627
N2	0.006	-0.627
C3	1.271	1.227
C4	-1.271	-1.227
C5	1.277	2.624
C6	-1.277	-2.624
C7	2.481	0.520
C8	-2.481	-0.520
C9	2.481	3.317
C10	-2.481	-3.317
C11	3.679	1.218
C12	-3.679	-1.218
C13	3.683	2.615
C14	-3.683	-2.615
H15	0.321	3.138
H16	-0.321	-3.138
H17	2.451	-0.564
H18	-2.451	0.564
H19	2.483	4.403
H20	-2.483	-4.403
H21	4.620	0.675
H22	-4.620	-0.675
H23	4.627	3.153
H24	-4.627	-3.153

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		1.2535	1.4110	2.2440	2.3734	3.4898	2.4897	2.7283	3.6641	4.6563	3.7319	4.1099	4.1911	4.9023	2.5330	3.7784	2.7300	2.4456	4.5227	5.6064	4.6259	4.7938	5.2769	5.9698
N2	1.2535		2.2440	1.4110	3.4898	2.3734	2.7283	2.4897	4.6563	3.6641	4.1099	3.7319	4.9023	4.1911	3.7784	2.5330	2.4456	2.7300	5.6064	4.5227	4.7938	4.6259	5.9698	5.2769
C3	1.4110	2.2440		3.5330	1.3968	4.6169	1.4014	4.1393	2.4155	5.8930	2.4077	5.5206	2.7834	6.2695	2.1347	4.6466	2.1441	3.7805	3.3994	6.7665	3.3937	6.1901	3.8693	7.3462
C4	2.2440	1.4110	3.5330		4.6169	1.3968	4.1393	1.4014	5.8930	2.4155	5.5206	2.4077	6.2695	2.7834	4.6466	2.1347	3.7805	2.1441	6.7665	3.3994	6.1901	3.3937	7.3462	3.8693
C5	2.3734	3.4898	1.3968	4.6169		5.8354	2.4236	4.8999	1.3900	7.0296	2.7829	6.2701	2.4066	7.2144	1.0855	5.9795	3.3964	4.2590	2.1496	7.9691	3.8691	6.7565	3.3916	8.2596
C6	3.4898	2.3734	4.6169	1.3968	5.8354		4.8999	2.4236	7.0296	1.3900	6.2701	2.7829	7.2144	2.4066	5.9795	1.0855	4.2590	3.3964	7.9691	2.1496	6.7565	3.8691	8.2596	3.3916
C7	2.4897	2.7283	1.4014	4.1393	2.4236	4.8999		5.0708	2.7966	6.2735	1.3857	6.4007	2.4151	6.9164	3.3942	4.6090	1.0844	4.9324	3.8823	6.9918	2.1438	7.2010	3.3960	8.0013
C8	2.7283	2.4897	4.1393	1.4014	4.8999	2.4236	5.0708		6.2735	2.7966	6.4007	1.3857	6.9164	2.4151	4.6090	3.3942	4.9324	1.0844	6.9918	3.8823	7.2010	2.1438	8.0013	3.3960
C9	3.6641	4.6563	2.4155	5.8930	1.3900	7.0296	2.7966	6.2735		8.2850	2.4166	7.6494	1.3919	8.5555	2.1676	7.0377	3.8807	5.6488	1.0857	9.1784	3.3986	8.1464	2.1517	9.6119
C10	4.6563	3.6641	5.8930	2.4155	7.0296	1.3900	6.2735	2.7966	8.2850		7.6494	2.4166	8.5555	1.3919	7.0377	2.1676	5.6488	3.8807	9.1784	1.0857	8.1464	3.3986	9.6119	2.1517
C11	3.7319	4.1099	2.4077	5.5206	2.7829	6.2701	1.3857	6.4007	2.4166	7.6494		7.7502	1.3972	8.3002	3.8680	5.9142	2.1637	6.1644	3.4018	8.3403	1.0861	8.5116	2.1548	9.3855
C12	4.1099	3.7319	5.5206	2.4077	6.2701	2.7829	6.4007	1.3857	7.6494	2.4166	7.7502		8.3002	1.3972	5.9142	3.8680	6.1644	2.1637	8.3403	3.4018	8.5116	1.0861	9.3855	2.1548
C13	4.1911	4.9023	2.7834	6.2695	2.4066	7.2144	2.4151	6.9164	1.3919	8.5555	1.3972	8.3002		9.0347	3.4026	7.0101	3.4093	6.4682	2.1531	9.3422	2.1540	8.9312	1.0860	10.1159
C14	4.9023	4.1911	6.2695	2.7834	7.2144	2.4066	6.9164	2.4151	8.5555	1.3919	8.3002	1.3972	9.0347		7.0101	3.4026	6.4682	3.4093	9.3422	2.1531	8.9312	2.1540	10.1159	1.0860
H15	2.5330	3.7784	2.1347	4.6466	1.0855	5.9795	3.3942	4.6090	2.1676	7.0377	3.8680	5.9142	3.4026	7.0101		6.3098	4.2709	3.7834	2.5045	8.0458	4.9541	6.2415	4.3057	8.0041
H16	3.7784	2.5330	4.6466	2.1347	5.9795	1.0855	4.6090	3.3942	7.0377	2.1676	5.9142	3.8680	7.0101	3.4026	6.3098		3.7834	4.2709	8.0458	2.5045	6.2415	4.9541	8.0041	4.3057
H17	2.7300	2.4456	2.1441	3.7805	3.3964	4.2590	1.0844	4.9324	3.8807	5.6488	2.1637	6.1644	3.4093	6.4682	4.2709	3.7834		5.0295	4.9664	6.2517	2.4977	7.0713	4.3067	7.5365
H18	2.4456	2.7300	3.7805	2.1441	4.2590	3.3964	4.9324	1.0844	5.6488	3.8807	6.1644	2.1637	6.4682	3.4093	3.7834	4.2709	5.0295		6.2517	4.9664	7.0713	2.4977	7.5365	4.3067
H19	4.5227	5.6064	3.3994	6.7665	2.1496	7.9691	3.8823	6.9918	1.0857	9.1784	3.4018	8.3403	2.1531	9.3422	2.5045	8.0458	4.9664	6.2517		10.1095	4.2963	8.7313	2.4814	10.3750
H20	5.6064	4.5227	6.7665	3.3994	7.9691	2.1496	6.9918	3.8823	9.1784	1.0857	8.3403	3.4018	9.3422	2.1531	8.0458	2.5045	6.2517	4.9664	10.1095		8.7313	4.2963	10.3750	2.4814
H21	4.6259	4.7938	3.3937	6.1901	3.8691	6.7565	2.1438	7.2010	3.3986	8.1464	1.0861	8.5116	2.1540	8.9312	4.9541	6.2415	2.4977	7.0713	4.2963	8.7313		9.3374	2.4777	10.0076
H22	4.7938	4.6259	6.1901	3.3937	6.7565	3.8691	7.2010	2.1438	8.1464	3.3986	8.5116	1.0861	8.9312	2.1540	6.2415	4.9541	7.0713	2.4977	8.7313	4.2963	9.3374		10.0076	2.4777
H23	5.2769	5.9698	3.8693	7.3462	3.3916	8.2596	3.3960	8.0013	2.1517	9.6119	2.1548	9.3855	1.0860	10.1159	4.3057	8.0041	4.3067	7.5365	2.4814	10.3750	2.4777	10.0076		11.1980
H24	5.9698	5.2769	7.3462	3.8693	8.2596	3.3916	8.0013	3.3960	9.6119	2.1517	9.3855	2.1548	10.1159	1.0860	8.0041	4.3057	7.5365	4.3067	10.3750	2.4814	10.0076	2.4777	11.1980

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	114.615	N1	C3	C5	115.404
N1	C3	C7	124.568	N2	N1	C3	114.615
N2	C4	C6	115.404	N2	C4	C8	124.568
C3	C5	C9	120.170	C3	C5	H15	118.082
C3	C7	C11	119.510	C3	C7	H17	118.648
C4	C6	C10	120.170	C4	C6	H16	118.082
C4	C8	C12	119.510	C4	C8	H18	118.648
C5	C3	C7	120.028	C5	C9	C13	119.784
C5	C9	H19	120.025	C6	C4	C8	120.028
C6	C10	C14	119.784	C6	C10	H20	120.025
C7	C11	C13	120.415	C7	C11	H21	119.802
C8	C12	C14	120.415	C8	C12	H22	119.802
C9	C5	H15	121.747	C9	C13	C11	120.093
C9	C13	H23	120.033	C10	C6	H16	121.747
C10	C14	C12	120.093	C10	C14	H24	120.033
C11	C7	H17	121.842	C11	C13	H23	119.874
C12	C8	H18	121.842	C12	C14	H24	119.874
C13	C9	H19	120.191	C13	C11	H21	119.783
C14	C10	H20	120.191	C14	C12	H22	119.783

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G** Charges (e)

Number	Element	Mulliken
1	N	-0.306
2	N	-0.306
3	C	0.218
4	C	0.218
5	C	-0.109
6	C	-0.109
7	C	-0.084
8	C	-0.084
9	C	-0.135
10	C	-0.135
11	C	-0.143
12	C	-0.143
13	C	-0.111
14	C	-0.111
15	H	0.136
16	H	0.136
17	H	0.147
18	H	0.147
19	H	0.129
20	H	0.129
21	H	0.130
22	H	0.130
23	H	0.128
24	H	0.128

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	-65.089	4.979	0.000
y	4.979	-67.578	0.000
z	0.000	0.000	-85.068

Traceless
	x	y	z
x	11.234	4.979	0.000
y	4.979	7.500	0.000
z	0.000	0.000	-18.734

Polar
3z²-r²	-37.469
x²-y²	2.489
xy	4.979
xz	0.000
yz	0.000

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

	x	y	z
x	33.853	10.834	0.000
y	10.834	29.536	0.000
z	0.000	0.000	6.814

<r²> (average value of r²) Å²

<r²>	1088.520
(<r²>)^1/2	32.993

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: HSEh1PBE/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: HSEh1PBE/6-31G**

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)