CCCBDB calculation results Page

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

Energy calculated at TPSSh/6-31G*

	hartrees
Energy at 0K	-572.805115
Energy at 298.15K	-572.816374
HF Energy	-572.805115
Nuclear repulsion energy	749.053016

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 TPSSh/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3228	3097	0.00
2	A_g	3216	3086	0.00
3	A_g	3206	3076	0.00
4	A_g	3194	3065	0.00
5	A_g	3184	3054	0.00
6	A_g	1652	1585	0.00
7	A_g	1639	1573	0.00
8	A_g	1542	1479	0.00
9	A_g	1515	1454	0.00
10	A_g	1480	1420	0.00
11	A_g	1382	1326	0.00
12	A_g	1348	1294	0.00
13	A_g	1216	1166	0.00
14	A_g	1191	1143	0.00
15	A_g	1167	1119	0.00
16	A_g	1102	1057	0.00
17	A_g	1045	1003	0.00
18	A_g	1013	972	0.00
19	A_g	934	896	0.00
20	A_g	673	646	0.00
21	A_g	615	591	0.00
22	A_g	302	290	0.00
23	A_g	218	209	0.00
24	A_u	1003	963	0.84
25	A_u	984	944	0.03
26	A_u	950	911	8.83
27	A_u	862	827	0.00
28	A_u	795	763	68.13
29	A_u	700	672	59.01
30	A_u	554	532	8.31
31	A_u	413	396	0.01
32	A_u	304	292	0.79
33	A_u	63	61	1.34
34	A_u	27	26	0.05
35	B_g	1003	962	0.00
36	B_g	984	944	0.00
37	B_g	945	907	0.00
38	B_g	863	828	0.00
39	B_g	776	745	0.00
40	B_g	693	665	0.00
41	B_g	484	464	0.00
42	B_g	416	399	0.00
43	B_g	255	245	0.00
44	B_g	108	104	0.00
45	B_u	3228	3097	15.60
46	B_u	3216	3085	58.44
47	B_u	3206	3075	65.79
48	B_u	3194	3065	27.84
49	B_u	3184	3054	3.32
50	B_u	1651	1584	4.36
51	B_u	1634	1568	4.47
52	B_u	1531	1468	9.06
53	B_u	1498	1437	11.23
54	B_u	1379	1323	8.15
55	B_u	1342	1288	2.43
56	B_u	1261	1210	19.38
57	B_u	1191	1143	0.12
58	B_u	1182	1134	36.07
59	B_u	1105	1061	11.78
60	B_u	1045	1003	9.63
61	B_u	1012	971	3.04
62	B_u	835	801	0.65
63	B_u	623	597	0.84
64	B_u	536	514	7.63
65	B_u	523	502	24.24
66	B_u	79	76	1.78

Unscaled Zero Point Vibrational Energy (zpe) 41847.9 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 40148.9 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 TPSSh/6-31G*

A	B	C
0.09081	0.00975	0.00881

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

Geometric Data calculated at TPSSh/6-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.008	0.633
N2	0.008	-0.633
C3	1.277	1.232
C4	-1.277	-1.232
C5	1.284	2.635
C6	-1.284	-2.635
C7	2.493	0.523
C8	-2.493	-0.523
C9	2.493	3.331
C10	-2.493	-3.331
C11	3.695	1.223
C12	-3.695	-1.223
C13	3.700	2.626
C14	-3.700	-2.626
H15	0.329	3.153
H16	-0.329	-3.153
H17	2.464	-0.561
H18	-2.464	0.561
H19	2.495	4.417
H20	-2.495	-4.417
H21	4.636	0.680
H22	-4.636	-0.680
H23	4.644	3.164
H24	-4.644	-3.164

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		1.2670	1.4179	2.2566	2.3821	3.5086	2.5032	2.7408	3.6781	4.6785	3.7491	4.1277	4.2090	4.9246	2.5420	3.8001	2.7458	2.4574	4.5363	5.6295	4.6441	4.8108	5.2954	5.9926
N2	1.2670		2.2566	1.4179	3.5086	2.3821	2.7408	2.5032	4.6785	3.6781	4.1277	3.7491	4.9246	4.2090	3.8001	2.5420	2.4574	2.7458	5.6295	4.5363	4.8108	4.6441	5.9926	5.2954
C3	1.4179	2.2566		3.5497	1.4029	4.6383	1.4073	4.1588	2.4250	5.9189	2.4172	5.5452	2.7946	6.2973	2.1422	4.6702	2.1507	3.8013	3.4095	6.7928	3.4037	6.2148	3.8812	7.3747
C4	2.2566	1.4179	3.5497		4.6383	1.4029	4.1588	1.4073	5.9189	2.4250	5.5452	2.4172	6.2973	2.7946	4.6702	2.1422	3.8013	2.1507	6.7928	3.4095	6.2148	3.4037	7.3747	3.8812
C5	2.3821	3.5086	1.4029	4.6383		5.8621	2.4338	4.9228	1.3950	7.0605	2.7939	6.2982	2.4160	7.2464	1.0860	6.0085	3.4075	4.2833	2.1546	8.0004	3.8808	6.7846	3.4014	8.2923
C6	3.5086	2.3821	4.6383	1.4029	5.8621		4.9228	2.4338	7.0605	1.3950	6.2982	2.7939	7.2464	2.4160	6.0085	1.0860	4.2833	3.4075	8.0004	2.1546	6.7846	3.8808	8.2923	3.4014
C7	2.5032	2.7408	1.4073	4.1588	2.4338	4.9228		5.0942	2.8077	6.3013	1.3908	6.4291	2.4247	6.9471	3.4057	4.6343	1.0847	4.9573	3.8941	7.0199	2.1488	7.2296	3.4061	8.0327
C8	2.7408	2.5032	4.1588	1.4073	4.9228	2.4338	5.0942		6.3013	2.8077	6.4291	1.3908	6.9471	2.4247	4.6343	3.4057	4.9573	1.0847	7.0199	3.8941	7.2296	2.1488	8.0327	3.4061
C9	3.6781	4.6785	2.4250	5.9189	1.3950	7.0605	2.8077	6.3013		8.3204	2.4261	7.6825	1.3974	8.5923	2.1709	7.0712	3.8921	5.6781	1.0864	9.2142	3.4087	8.1795	2.1572	9.6494
C10	4.6785	3.6781	5.9189	2.4250	7.0605	1.3950	6.3013	2.8077	8.3204		7.6825	2.4261	8.5923	1.3974	7.0712	2.1709	5.6781	3.8921	9.2142	1.0864	8.1795	3.4087	9.6494	2.1572
C11	3.7491	4.1277	2.4172	5.5452	2.7939	6.2982	1.3908	6.4291	2.4261	7.6825		7.7835	1.4029	8.3360	3.8795	5.9448	2.1675	6.1942	3.4118	8.3736	1.0869	8.5451	2.1606	9.4219
C12	4.1277	3.7491	5.5452	2.4172	6.2982	2.7939	6.4291	1.3908	7.6825	2.4261	7.7835		8.3360	1.4029	5.9448	3.8795	6.1942	2.1675	8.3736	3.4118	8.5451	1.0869	9.4219	2.1606
C13	4.2090	4.9246	2.7946	6.2973	2.4160	7.2464	2.4247	6.9471	1.3974	8.5923	1.4029	8.3360		9.0736	3.4114	7.0447	3.4184	6.5004	2.1586	9.3794	2.1596	8.9672	1.0867	10.1555
C14	4.9246	4.2090	6.2973	2.7946	7.2464	2.4160	6.9471	2.4247	8.5923	1.3974	8.3360	1.4029	9.0736		7.0447	3.4114	6.5004	3.4184	9.3794	2.1586	8.9672	2.1596	10.1555	1.0867
H15	2.5420	3.8001	2.1422	4.6702	1.0860	6.0085	3.4057	4.6343	2.1709	7.0712	3.8795	5.9448	3.4114	7.0447		6.3403	4.2844	3.8105	2.5074	8.0796	4.9664	6.2725	4.3145	8.0396
H16	3.8001	2.5420	4.6702	2.1422	6.0085	1.0860	4.6343	3.4057	7.0712	2.1709	5.9448	3.8795	7.0447	3.4114	6.3403		3.8105	4.2844	8.0796	2.5074	6.2725	4.9664	8.0396	4.3145
H17	2.7458	2.4574	2.1507	3.8013	3.4075	4.2833	1.0847	4.9573	3.8921	5.6781	2.1675	6.1942	3.4184	6.5004	4.2844	3.8105		5.0548	4.9785	6.2814	2.5014	7.1012	4.3162	7.5694
H18	2.4574	2.7458	3.8013	2.1507	4.2833	3.4075	4.9573	1.0847	5.6781	3.8921	6.1942	2.1675	6.5004	3.4184	3.8105	4.2844	5.0548		6.2814	4.9785	7.1012	2.5014	7.5694	4.3162
H19	4.5363	5.6295	3.4095	6.7928	2.1546	8.0004	3.8941	7.0199	1.0864	9.2142	3.4118	8.3736	2.1586	9.3794	2.5074	8.0796	4.9785	6.2814		10.1456	4.3071	8.7650	2.4875	10.4129
H20	5.6295	4.5363	6.7928	3.4095	8.0004	2.1546	7.0199	3.8941	9.2142	1.0864	8.3736	3.4118	9.3794	2.1586	8.0796	2.5074	6.2814	4.9785	10.1456		8.7650	4.3071	10.4129	2.4875
H21	4.6441	4.8108	3.4037	6.2148	3.8808	6.7846	2.1488	7.2296	3.4087	8.1795	1.0869	8.5451	2.1596	8.9672	4.9664	6.2725	2.5014	7.1012	4.3071	8.7650		9.3711	2.4842	10.0442
H22	4.8108	4.6441	6.2148	3.4037	6.7846	3.8808	7.2296	2.1488	8.1795	3.4087	8.5451	1.0869	8.9672	2.1596	6.2725	4.9664	7.1012	2.5014	8.7650	4.3071	9.3711		10.0442	2.4842
H23	5.2954	5.9926	3.8812	7.3747	3.4014	8.2923	3.4061	8.0327	2.1572	9.6494	2.1606	9.4219	1.0867	10.1555	4.3145	8.0396	4.3162	7.5694	2.4875	10.4129	2.4842	10.0442		11.2383
H24	5.9926	5.2954	7.3747	3.8812	8.2923	3.4014	8.0327	3.4061	9.6494	2.1572	9.4219	2.1606	10.1555	1.0867	8.0396	4.3145	7.5694	4.3162	10.4129	2.4875	10.0442	2.4842	11.2383

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	114.262	N1	C3	C5	115.232
N1	C3	C7	124.757	N2	N1	C3	114.262
N2	C4	C6	115.232	N2	C4	C8	124.757
C3	C5	C9	120.165	C3	C5	H15	118.236
C3	C7	C11	119.507	C3	C7	H17	118.753
C4	C6	C10	120.165	C4	C6	H16	118.236
C4	C8	C12	119.507	C4	C8	H18	118.753
C5	C3	C7	120.011	C5	C9	C13	119.808
C5	C9	H19	120.009	C6	C4	C8	120.011
C6	C10	C14	119.808	C6	C10	H20	120.009
C7	C11	C13	120.433	C7	C11	H21	119.786
C8	C12	C14	120.433	C8	C12	H22	119.786
C9	C5	H15	121.600	C9	C13	C11	120.077
C9	C13	H23	120.032	C10	C6	H16	121.600
C10	C14	C12	120.077	C10	C14	H24	120.032
C11	C7	H17	121.740	C11	C13	H23	119.890
C12	C8	H18	121.740	C12	C14	H24	119.890
C13	C9	H19	120.184	C13	C11	H21	119.781
C14	C10	H20	120.184	C14	C12	H22	119.781

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.317
2	N	-0.317
3	C	0.265
4	C	0.265
5	C	-0.164
6	C	-0.164
7	C	-0.145
8	C	-0.145
9	C	-0.168
10	C	-0.168
11	C	-0.175
12	C	-0.175
13	C	-0.145
14	C	-0.145
15	H	0.172
16	H	0.172
17	H	0.185
18	H	0.185
19	H	0.164
20	H	0.164
21	H	0.164
22	H	0.164
23	H	0.163
24	H	0.163

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

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

	x	y	z
x	35.057	11.622	0.000
y	11.622	30.268	0.000
z	0.000	0.000	6.728

<r²> (average value of r²) Å²

<r²>	1097.460
(<r²>)^1/2	33.128

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

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

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)