CCCBDB calculation results Page

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

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-569.302899
Energy at 298.15K	-569.315096
HF Energy	-569.302899
Nuclear repulsion energy	756.528638

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 HF/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3378	3062	0.00
2	A_g	3355	3041	0.00
3	A_g	3344	3031	0.00
4	A_g	3332	3020	0.00
5	A_g	3319	3009	0.00
6	A_g	1865	1690	0.00
7	A_g	1777	1611	0.00
8	A_g	1764	1599	0.00
9	A_g	1644	1491	0.00
10	A_g	1607	1457	0.00
11	A_g	1460	1324	0.00
12	A_g	1341	1215	0.00
13	A_g	1297	1176	0.00
14	A_g	1270	1151	0.00
15	A_g	1211	1097	0.00
16	A_g	1164	1055	0.00
17	A_g	1113	1009	0.00
18	A_g	1087	985	0.00
19	A_g	999	906	0.00
20	A_g	731	663	0.00
21	A_g	671	609	0.00
22	A_g	326	296	0.00
23	A_g	240	217	0.00
24	A_u	1122	1017	0.21
25	A_u	1111	1007	0.01
26	A_u	1063	963	9.98
27	A_u	951	862	0.10
28	A_u	877	795	83.70
29	A_u	769	697	95.77
30	A_u	616	559	20.17
31	A_u	460	417	0.03
32	A_u	342	310	0.47
33	A_u	70	64	1.29
34	A_u	21	19	0.01
35	B_g	1122	1017	0.00
36	B_g	1111	1007	0.00
37	B_g	1056	958	0.00
38	B_g	952	863	0.00
39	B_g	854	774	0.00
40	B_g	761	690	0.00
41	B_g	538	488	0.00
42	B_g	462	419	0.00
43	B_g	277	251	0.00
44	B_g	93	84	0.00
45	B_u	3378	3062	5.96
46	B_u	3355	3041	28.99
47	B_u	3344	3031	54.49
48	B_u	3332	3020	23.67
49	B_u	3319	3009	0.99
50	B_u	1784	1617	5.71
51	B_u	1767	1601	4.68
52	B_u	1651	1497	36.10
53	B_u	1604	1453	14.39
54	B_u	1454	1318	3.01
55	B_u	1354	1227	1.32
56	B_u	1327	1203	7.90
57	B_u	1271	1152	9.22
58	B_u	1203	1090	24.08
59	B_u	1165	1056	2.96
60	B_u	1113	1009	7.89
61	B_u	1085	984	0.64
62	B_u	890	806	2.03
63	B_u	677	614	0.52
64	B_u	584	530	3.35
65	B_u	564	511	25.14
66	B_u	91	83	1.78

Unscaled Zero Point Vibrational Energy (zpe) 44618.1 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 40441.8 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 HF/Def2TZVPP

A	B	C
0.09353	0.00986	0.00892

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	0.007	0.606
N2	-0.007	-0.606
C3	1.287	1.217
C4	-1.287	-1.217
C5	1.286	2.598
C6	-1.286	-2.598
C7	2.490	0.523
C8	-2.490	-0.523
C9	2.480	3.295
C10	-2.480	-3.295
C11	3.675	1.221
C12	-3.675	-1.221
C13	3.675	2.607
C14	-3.675	-2.607
H15	0.346	3.114
H16	-0.346	-3.114
H17	2.485	-0.547
H18	-2.485	0.547
H19	2.474	4.367
H20	-2.474	-4.367
H21	4.606	0.687
H22	-4.606	-0.687
H23	4.605	3.143
H24	-4.605	-3.143

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		1.2111	1.4193	2.2357	2.3680	3.4547	2.4841	2.7394	3.6539	4.6259	3.7195	4.1101	4.1789	4.8866	2.5314	3.7363	2.7329	2.4922	4.4989	5.5575	4.5995	4.7901	5.2516	5.9429
N2	1.2111		2.2357	1.4193	3.4547	2.3680	2.7394	2.4841	4.6259	3.6539	4.1101	3.7195	4.8866	4.1789	3.7363	2.5314	2.4922	2.7329	5.5575	4.4989	4.7901	4.5995	5.9429	5.2516
C3	1.4193	2.2357		3.5438	1.3806	4.6024	1.3884	4.1586	2.3955	5.8785	2.3875	5.5293	2.7627	6.2654	2.1172	4.6294	2.1323	3.8313	3.3661	6.7335	3.3602	6.1931	3.8356	7.3302
C4	2.2357	1.4193	3.5438		4.6024	1.3806	4.1586	1.3884	5.8785	2.3955	5.5293	2.3875	6.2654	2.7627	4.6294	2.1172	3.8313	2.1323	6.7335	3.3661	6.1931	3.3602	7.3302	3.8356
C5	2.3680	3.4547	1.3806	4.6024		5.7981	2.3989	4.8986	1.3824	6.9938	2.7570	6.2612	2.3887	7.1911	1.0722	5.9409	3.3656	4.2928	2.1311	7.9158	3.8299	6.7459	3.3627	8.2259
C6	3.4547	2.3680	4.6024	1.3806	5.7981		4.8986	2.3989	6.9938	1.3824	6.2612	2.7570	7.1911	2.3887	5.9409	1.0722	4.2928	3.3656	7.9158	2.1311	6.7459	3.8299	8.2259	3.3627
C7	2.4841	2.7394	1.3884	4.1586	2.3989	4.8986		5.0876	2.7721	6.2669	1.3760	6.4065	2.3982	6.9137	3.3627	4.6118	1.0697	4.9743	3.8447	6.9679	2.1224	7.1975	3.3675	7.9853
C8	2.7394	2.4841	4.1586	1.3884	4.8986	2.3989	5.0876		6.2669	2.7721	6.4065	1.3760	6.9137	2.3982	4.6118	3.3627	4.9743	1.0697	6.9679	3.8447	7.1975	2.1224	7.9853	3.3675
C9	3.6539	4.6259	2.3955	5.8785	1.3824	6.9938	2.7721	6.2669		8.2482	2.3930	7.6344	1.3783	8.5279	2.1415	7.0046	3.8418	5.6748	1.0726	9.1245	3.3639	8.1281	2.1296	9.5731
C10	4.6259	3.6539	5.8785	2.3955	6.9938	1.3824	6.2669	2.7721	8.2482		7.6344	2.3930	8.5279	1.3783	7.0046	2.1415	5.6748	3.8418	9.1245	1.0726	8.1281	3.3639	9.5731	2.1296
C11	3.7195	4.1101	2.3875	5.5293	2.7570	6.2612	1.3760	6.4065	2.3930	7.6344		7.7452	1.3861	8.2874	3.8290	5.9133	2.1316	6.1965	3.3675	8.3094	1.0729	8.4976	2.1349	9.3595
C12	4.1101	3.7195	5.5293	2.3875	6.2612	2.7570	6.4065	1.3760	7.6344	2.3930	7.7452		8.2874	1.3861	5.9133	3.8290	6.1965	2.1316	8.3094	3.3675	8.4976	1.0729	9.3595	2.1349
C13	4.1789	4.8866	2.7627	6.2654	2.3887	7.1911	2.3982	6.9137	1.3783	8.5279	1.3861	8.2874		9.0121	3.3669	6.9934	3.3715	6.4952	2.1307	9.2984	2.1337	8.9119	1.0729	10.0807
C14	4.8866	4.1789	6.2654	2.7627	7.1911	2.3887	6.9137	2.3982	8.5279	1.3783	8.2874	1.3861	9.0121		6.9934	3.3669	6.4952	3.3715	9.2984	2.1307	8.9119	2.1337	10.0807	1.0729
H15	2.5314	3.7363	2.1172	4.6294	1.0722	5.9409	3.3627	4.6118	2.1415	7.0046	3.8290	5.9133	3.3669	6.9934		6.2665	4.2397	3.8217	2.4694	7.9955	4.9019	6.2428	4.2582	7.9791
H16	3.7363	2.5314	4.6294	2.1172	5.9409	1.0722	4.6118	3.3627	7.0046	2.1415	5.9133	3.8290	6.9934	3.3669	6.2665		3.8217	4.2397	7.9955	2.4694	6.2428	4.9019	7.9791	4.2582
H17	2.7329	2.4922	2.1323	3.8313	3.3656	4.2928	1.0697	4.9743	3.8418	5.6748	2.1316	6.1965	3.3715	6.4952	4.2397	3.8217		5.0885	4.9144	6.2599	2.4538	7.0916	4.2557	7.5498
H18	2.4922	2.7329	3.8313	2.1323	4.2928	3.3656	4.9743	1.0697	5.6748	3.8418	6.1965	2.1316	6.4952	3.3715	3.8217	4.2397	5.0885		6.2599	4.9144	7.0916	2.4538	7.5498	4.2557
H19	4.4989	5.5575	3.3661	6.7335	2.1311	7.9158	3.8447	6.9679	1.0726	9.1245	3.3675	8.3094	2.1307	9.2984	2.4694	7.9955	4.9144	6.2599		10.0391	4.2528	8.6990	2.4571	10.3208
H20	5.5575	4.4989	6.7335	3.3661	7.9158	2.1311	6.9679	3.8447	9.1245	1.0726	8.3094	3.3675	9.2984	2.1307	7.9955	2.4694	6.2599	4.9144	10.0391		8.6990	4.2528	10.3208	2.4571
H21	4.5995	4.7901	3.3602	6.1931	3.8299	6.7459	2.1224	7.1975	3.3639	8.1281	1.0729	8.4976	2.1337	8.9119	4.9019	6.2428	2.4538	7.0916	4.2528	8.6990		9.3130	2.4559	9.9749
H22	4.7901	4.5995	6.1931	3.3602	6.7459	3.8299	7.1975	2.1224	8.1281	3.3639	8.4976	1.0729	8.9119	2.1337	6.2428	4.9019	7.0916	2.4538	8.6990	4.2528	9.3130		9.9749	2.4559
H23	5.2516	5.9429	3.8356	7.3302	3.3627	8.2259	3.3675	7.9853	2.1296	9.5731	2.1349	9.3595	1.0729	10.0807	4.2582	7.9791	4.2557	7.5498	2.4571	10.3208	2.4559	9.9749		11.1502
H24	5.9429	5.2516	7.3302	3.8356	8.2259	3.3627	7.9853	3.3675	9.5731	2.1296	9.3595	2.1349	10.0807	1.0729	7.9791	4.2582	7.5498	4.2557	10.3208	2.4571	9.9749	2.4559	11.1502

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	116.181	N1	C3	C5	115.493
N1	C3	C7	124.437	N2	N1	C3	116.181
N2	C4	C6	115.493	N2	C4	C8	124.437
C3	C5	C9	120.219	C3	C5	H15	118.813
C3	C7	C11	119.465	C3	C7	H17	119.768
C4	C6	C10	120.219	C4	C6	H16	118.813
C4	C8	C12	119.465	C4	C8	H18	119.768
C5	C3	C7	120.071	C5	C9	C13	119.818
C5	C9	H19	119.935	C6	C4	C8	120.071
C6	C10	C14	119.818	C6	C10	H20	119.935
C7	C11	C13	120.512	C7	C11	H21	119.636
C8	C12	C14	120.512	C8	C12	H22	119.636
C9	C5	H15	120.968	C9	C13	C11	119.915
C9	C13	H23	120.126	C10	C6	H16	120.968
C10	C14	C12	119.915	C10	C14	H24	120.126
C11	C7	H17	120.767	C11	C13	H23	119.959
C12	C8	H18	120.767	C12	C14	H24	119.959
C13	C9	H19	120.247	C13	C11	H21	119.852
C14	C10	H20	120.247	C14	C12	H22	119.852

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	N	-0.101
2	N	-0.101
3	C	0.156
4	C	0.156
5	C	-0.158
6	C	-0.158
7	C	-0.132
8	C	-0.132
9	C	-0.073
10	C	-0.073
11	C	-0.083
12	C	-0.083
13	C	-0.089
14	C	-0.089
15	H	0.095
16	H	0.095
17	H	0.097
18	H	0.097
19	H	0.096
20	H	0.096
21	H	0.097
22	H	0.097
23	H	0.096
24	H	0.096

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	-68.207	3.994	0.000
y	3.994	-70.150	0.000
z	0.000	0.000	-88.525

Traceless
	x	y	z
x	11.130	3.994	0.000
y	3.994	8.216	0.000
z	0.000	0.000	-19.346

Polar
3z²-r²	-38.693
x²-y²	1.943
xy	3.994
xz	0.000
yz	0.000

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

	x	y	z
x	30.412	7.658	0.000
y	7.658	28.136	0.000
z	0.000	0.000	11.618

<r²> (average value of r²) Å²

<r²>	1085.413
(<r²>)^1/2	32.946

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: HF/Def2TZVPP

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: HF/Def2TZVPP

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)