CCCBDB calculation results Page

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

Energy calculated at B1B95/TZVP

	hartrees
Energy at 0K	-572.677754
Energy at 298.15K	-572.689010
HF Energy	-572.677754
Nuclear repulsion energy	755.018308

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 B1B95/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3244	3104	0.00
2	A_g	3232	3093	0.00
3	A_g	3222	3084	0.00
4	A_g	3213	3074	0.00
5	A_g	3202	3064	0.00
6	A_g	1676	1604	0.00
7	A_g	1658	1586	0.00
8	A_g	1595	1526	0.00
9	A_g	1515	1450	0.00
10	A_g	1495	1431	0.00
11	A_g	1376	1317	0.00
12	A_g	1337	1280	0.00
13	A_g	1217	1165	0.00
14	A_g	1186	1135	0.00
15	A_g	1165	1115	0.00
16	A_g	1097	1050	0.00
17	A_g	1049	1004	0.00
18	A_g	1022	978	0.00
19	A_g	946	905	0.00
20	A_g	681	652	0.00
21	A_g	620	593	0.00
22	A_g	304	291	0.00
23	A_g	215	206	0.00
24	A_u	992	949	0.23
25	A_u	981	939	0.03
26	A_u	949	909	8.07
27	A_u	864	826	0.09
28	A_u	788	754	103.51
29	A_u	667	638	57.89
30	A_u	545	522	8.91
31	A_u	411	393	0.01
32	A_u	305	292	0.61
33	A_u	63	60	1.41
34	A_u	20	19	0.05
35	B_g	993	950	0.00
36	B_g	980	937	0.00
37	B_g	946	906	0.00
38	B_g	865	827	0.00
39	B_g	771	737	0.00
40	B_g	644	616	0.00
41	B_g	479	458	0.00
42	B_g	414	396	0.00
43	B_g	250	239	0.00
44	B_g	91	88	0.00
45	B_u	3244	3104	10.00
46	B_u	3232	3093	27.86
47	B_u	3222	3083	28.30
48	B_u	3213	3074	15.33
49	B_u	3202	3064	2.19
50	B_u	1666	1594	1.79
51	B_u	1651	1580	4.34
52	B_u	1528	1462	13.09
53	B_u	1496	1431	12.77
54	B_u	1372	1313	9.33
55	B_u	1332	1275	1.46
56	B_u	1269	1214	20.08
57	B_u	1186	1135	0.42
58	B_u	1173	1122	27.43
59	B_u	1102	1055	15.22
60	B_u	1048	1003	17.62
61	B_u	1021	977	3.99
62	B_u	844	808	0.62
63	B_u	627	600	0.77
64	B_u	543	519	2.14
65	B_u	527	505	26.18
66	B_u	60	58	1.83

Unscaled Zero Point Vibrational Energy (zpe) 41921.3 cm^-1
Scaled (by 0.9569) Zero Point Vibrational Energy (zpe) 40114.5 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 B1B95/TZVP

A	B	C
0.09260	0.00988	0.00893

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

Geometric Data calculated at B1B95/TZVP

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.002	0.620
N2	0.002	-0.620
C3	1.276	1.224
C4	-1.276	-1.224
C5	1.280	2.612
C6	-1.280	-2.612
C7	2.479	0.521
C8	-2.479	-0.521
C9	2.479	3.303
C10	-2.479	-3.303
C11	3.670	1.216
C12	-3.670	-1.216
C13	3.675	2.606
C14	-3.675	-2.606
H15	0.330	3.127
H16	-0.330	-3.127
H17	2.454	-0.558
H18	-2.454	0.558
H19	2.480	4.384
H20	-2.480	-4.384
H21	4.607	0.676
H22	-4.607	-0.676
H23	4.614	3.142
H24	-4.614	-3.142

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		1.2403	1.4130	2.2407	2.3690	3.4759	2.4826	2.7267	3.6541	4.6395	3.7203	4.1019	4.1788	4.8884	2.5292	3.7619	2.7244	2.4530	4.5087	5.5841	4.6095	4.7839	5.2598	5.9516
N2	1.2403		2.2407	1.4130	3.4759	2.3690	2.7267	2.4826	4.6395	3.6541	4.1019	3.7203	4.8884	4.1788	3.7619	2.5292	2.4530	2.7244	5.5841	4.5087	4.7839	4.6095	5.9516	5.2598
C3	1.4130	2.2407		3.5351	1.3888	4.6092	1.3931	4.1397	2.4025	5.8809	2.3945	5.5147	2.7689	6.2587	2.1260	4.6377	2.1363	3.7889	3.3823	6.7491	3.3762	6.1817	3.8501	7.3309
C4	2.2407	1.4130	3.5351		4.6092	1.3888	4.1397	1.3931	5.8809	2.4025	5.5147	2.3945	6.2587	2.7689	4.6377	2.1260	3.7889	2.1363	6.7491	3.3823	6.1817	3.3762	7.3309	3.8501
C5	2.3690	3.4759	1.3888	4.6092		5.8180	2.4105	4.8932	1.3835	7.0085	2.7682	6.2577	2.3948	7.1958	1.0809	5.9612	3.3810	4.2620	2.1399	7.9427	3.8496	6.7431	3.3756	8.2370
C6	3.4759	2.3690	4.6092	1.3888	5.8180		4.8932	2.4105	7.0085	1.3835	6.2577	2.7682	7.1958	2.3948	5.9612	1.0809	4.2620	3.3810	7.9427	2.1399	6.7431	3.8496	8.2370	3.3756
C7	2.4826	2.7267	1.3931	4.1397	2.4105	4.8932		5.0655	2.7822	6.2608	1.3794	6.3893	2.4037	6.9022	3.3781	4.6041	1.0794	4.9331	3.8631	6.9747	2.1341	7.1860	3.3806	7.9824
C8	2.7267	2.4826	4.1397	1.3931	4.8932	2.4105	5.0655		6.2608	2.7822	6.3893	1.3794	6.9022	2.4037	4.6041	3.3781	4.9331	1.0794	6.9747	3.8631	7.1860	2.1341	7.9824	3.3806
C9	3.6541	4.6395	2.4025	5.8809	1.3835	7.0085	2.7822	6.2608		8.2594	2.4034	7.6308	1.3845	8.5312	2.1561	7.0171	3.8614	5.6453	1.0809	9.1478	3.3812	8.1265	2.1411	9.5834
C10	4.6395	3.6541	5.8809	2.4025	7.0085	1.3835	6.2608	2.7822	8.2594		7.6308	2.4034	8.5312	1.3845	7.0171	2.1561	5.6453	3.8614	9.1478	1.0809	8.1265	3.3812	9.5834	2.1411
C11	3.7203	4.1019	2.3945	5.5147	2.7682	6.2577	1.3794	6.3893	2.4034	7.6308		7.7327	1.3900	8.2798	3.8487	5.9046	2.1507	6.1597	3.3843	8.3177	1.0814	8.4907	2.1448	9.3602
C12	4.1019	3.7203	5.5147	2.3945	6.2577	2.7682	6.3893	1.3794	7.6308	2.4034	7.7327		8.2798	1.3900	5.9046	3.8487	6.1597	2.1507	8.3177	3.3843	8.4907	1.0814	9.3602	2.1448
C13	4.1788	4.8884	2.7689	6.2587	2.3948	7.1958	2.4037	6.9022	1.3845	8.5312	1.3900	8.2798		9.0099	3.3854	6.9934	3.3913	6.4621	2.1422	9.3135	2.1435	8.9084	1.0812	10.0865
C14	4.8884	4.1788	6.2587	2.7689	7.1958	2.3948	6.9022	2.4037	8.5312	1.3845	8.2798	1.3900	9.0099		6.9934	3.3854	6.4621	3.3913	9.3135	2.1422	8.9084	2.1435	10.0865	1.0812
H15	2.5292	3.7619	2.1260	4.6377	1.0809	5.9612	3.3781	4.6041	2.1561	7.0171	3.8487	5.9046	3.3854	6.9934		6.2896	4.2541	3.7884	2.4906	8.0198	4.9301	6.2320	4.2840	7.9840
H16	3.7619	2.5292	4.6377	2.1260	5.9612	1.0809	4.6041	3.3781	7.0171	2.1561	5.9046	3.8487	6.9934	3.3854	6.2896		3.7884	4.2541	8.0198	2.4906	6.2320	4.9301	7.9840	4.2840
H17	2.7244	2.4530	2.1363	3.7889	3.3810	4.2620	1.0794	4.9331	3.8614	5.6453	2.1507	6.1597	3.3913	6.4621	4.2541	3.7884		5.0340	4.9423	6.2438	2.4814	7.0624	4.2842	7.5255
H18	2.4530	2.7244	3.7889	2.1363	4.2620	3.3810	4.9331	1.0794	5.6453	3.8614	6.1597	2.1507	6.4621	3.3913	3.7884	4.2541	5.0340		6.2438	4.9423	7.0624	2.4814	7.5255	4.2842
H19	4.5087	5.5841	3.3823	6.7491	2.1399	7.9427	3.8631	6.9747	1.0809	9.1478	3.3843	8.3177	2.1422	9.3135	2.4906	8.0198	4.9423	6.2438		10.0738	4.2749	8.7081	2.4689	10.3423
H20	5.5841	4.5087	6.7491	3.3823	7.9427	2.1399	6.9747	3.8631	9.1478	1.0809	8.3177	3.3843	9.3135	2.1422	8.0198	2.4906	6.2438	4.9423	10.0738		8.7081	4.2749	10.3423	2.4689
H21	4.6095	4.7839	3.3762	6.1817	3.8496	6.7431	2.1341	7.1860	3.3812	8.1265	1.0814	8.4907	2.1435	8.9084	4.9301	6.2320	2.4814	7.0624	4.2749	8.7081		9.3128	2.4661	9.9800
H22	4.7839	4.6095	6.1817	3.3762	6.7431	3.8496	7.1860	2.1341	8.1265	3.3812	8.4907	1.0814	8.9084	2.1435	6.2320	4.9301	7.0624	2.4814	8.7081	4.2749	9.3128		9.9800	2.4661
H23	5.2598	5.9516	3.8501	7.3309	3.3756	8.2370	3.3806	7.9824	2.1411	9.5834	2.1448	9.3602	1.0812	10.0865	4.2840	7.9840	4.2842	7.5255	2.4689	10.3423	2.4661	9.9800		11.1640
H24	5.9516	5.2598	7.3309	3.8501	8.2370	3.3756	7.9824	3.3806	9.5834	2.1411	9.3602	2.1448	10.0865	1.0812	7.9840	4.2840	7.5255	4.2842	10.3423	2.4689	9.9800	2.4661	11.1640

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	115.085	N1	C3	C5	115.455
N1	C3	C7	124.437	N2	N1	C3	115.085
N2	C4	C6	115.455	N2	C4	C8	124.437
C3	C5	C9	120.134	C3	C5	H15	118.285
C3	C7	C11	119.463	C3	C7	H17	118.999
C4	C6	C10	120.134	C4	C6	H16	118.285
C4	C8	C12	119.463	C4	C8	H18	118.999
C5	C3	C7	120.107	C5	C9	C13	119.808
C5	C9	H19	120.030	C6	C4	C8	120.107
C6	C10	C14	119.808	C6	C10	H20	120.030
C7	C11	C13	120.440	C7	C11	H21	119.790
C8	C12	C14	120.440	C8	C12	H22	119.790
C9	C5	H15	121.581	C9	C13	C11	120.048
C9	C13	H23	120.041	C10	C6	H16	121.581
C10	C14	C12	120.048	C10	C14	H24	120.041
C11	C7	H17	121.537	C11	C13	H23	119.911
C12	C8	H18	121.537	C12	C14	H24	119.911
C13	C9	H19	120.162	C13	C11	H21	119.770
C14	C10	H20	120.162	C14	C12	H22	119.770

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/TZVP Charges (e)

Number	Element	Mulliken
1	N	0.057
2	N	0.057
3	C	-0.104
4	C	-0.104
5	C	-0.158
6	C	-0.158
7	C	-0.137
8	C	-0.137
9	C	-0.090
10	C	-0.090
11	C	-0.085
12	C	-0.085
13	C	-0.122
14	C	-0.122
15	H	0.126
16	H	0.126
17	H	0.142
18	H	0.142
19	H	0.123
20	H	0.123
21	H	0.124
22	H	0.124
23	H	0.124
24	H	0.124

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	-66.522	4.845	0.000
y	4.845	-68.971	0.000
z	0.000	0.000	-86.698

Traceless
	x	y	z
x	11.312	4.845	0.000
y	4.845	7.639	0.000
z	0.000	0.000	-18.951

Polar
3z²-r²	-37.902
x²-y²	2.449
xy	4.845
xz	0.000
yz	0.000

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

	x	y	z
x	34.239	10.141	0.000
y	10.141	30.295	0.000
z	0.000	0.000	10.869

<r²> (average value of r²) Å²

<r²>	1084.101
(<r²>)^1/2	32.926

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: B1B95/TZVP

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: B1B95/TZVP

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)