CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-572.576643
Energy at 298.15K	-572.588046
HF Energy	-572.576643
Nuclear repulsion energy	752.236956

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 B3PW91/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3226	3102	0.00
2	A_g	3214	3090	0.00
3	A_g	3204	3080	0.00
4	A_g	3194	3070	0.00
5	A_g	3183	3060	0.00
6	A_g	1656	1592	0.00
7	A_g	1639	1576	0.00
8	A_g	1566	1506	0.00
9	A_g	1503	1445	0.00
10	A_g	1481	1424	0.00
11	A_g	1377	1323	0.00
12	A_g	1328	1277	0.00
13	A_g	1213	1167	0.00
14	A_g	1177	1132	0.00
15	A_g	1164	1120	0.00
16	A_g	1095	1053	0.00
17	A_g	1045	1004	0.00
18	A_g	1013	974	0.00
19	A_g	939	903	0.00
20	A_g	678	652	0.00
21	A_g	617	593	0.00
22	A_g	306	294	0.00
23	A_g	223	215	0.00
24	A_u	1009	970	1.56
25	A_u	983	945	0.02
26	A_u	959	922	7.42
27	A_u	869	836	0.02
28	A_u	811	779	48.14
29	A_u	711	684	60.81
30	A_u	563	541	8.62
31	A_u	416	400	0.01
32	A_u	307	295	0.65
33	A_u	64	61	1.21
34	A_u	25	24	0.03
35	B_g	1008	969	0.00
36	B_g	984	946	0.00
37	B_g	953	917	0.00
38	B_g	870	836	0.00
39	B_g	790	759	0.00
40	B_g	706	678	0.00
41	B_g	493	474	0.00
42	B_g	419	403	0.00
43	B_g	255	245	0.00
44	B_g	100	97	0.00
45	B_u	3226	3102	10.10
46	B_u	3214	3090	34.11
47	B_u	3204	3080	33.42
48	B_u	3194	3070	16.96
49	B_u	3183	3060	2.98
50	B_u	1650	1586	3.51
51	B_u	1633	1570	5.38
52	B_u	1517	1458	11.88
53	B_u	1483	1425	14.60
54	B_u	1373	1320	7.54
55	B_u	1322	1271	1.55
56	B_u	1268	1219	26.96
57	B_u	1177	1132	0.15
58	B_u	1170	1125	30.57
59	B_u	1099	1056	13.66
60	B_u	1044	1004	10.74
61	B_u	1012	973	3.41
62	B_u	840	808	0.56
63	B_u	624	600	0.75
64	B_u	541	520	5.11
65	B_u	528	507	25.54
66	B_u	84	81	1.81

Unscaled Zero Point Vibrational Energy (zpe) 41859.8 cm^-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 40244.0 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 B3PW91/6-31G(2df,p)

A	B	C
0.09172	0.00983	0.00887

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

Geometric Data calculated at B3PW91/6-31G(2df,p)

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.005	0.626
N2	0.005	-0.626
C3	1.273	1.228
C4	-1.273	-1.228
C5	1.280	2.624
C6	-1.280	-2.624
C7	2.483	0.523
C8	-2.483	-0.523
C9	2.483	3.317
C10	-2.483	-3.317
C11	3.680	1.220
C12	-3.680	-1.220
C13	3.685	2.616
C14	-3.685	-2.616
H15	0.325	3.140
H16	-0.325	-3.140
H17	2.454	-0.561
H18	-2.454	0.561
H19	2.484	4.402
H20	-2.484	-4.402
H21	4.620	0.677
H22	-4.620	-0.677
H23	4.628	3.154
H24	-4.628	-3.154

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		1.2524	1.4126	2.2461	2.3749	3.4908	2.4905	2.7317	3.6650	4.6573	3.7325	4.1125	4.1921	4.9043	2.5350	3.7794	2.7305	2.4499	4.5228	5.6065	4.6256	4.7956	5.2775	5.9715
N2	1.2524		2.2461	1.4126	3.4908	2.3749	2.7317	2.4905	4.6573	3.6650	4.1125	3.7325	4.9043	4.1921	3.7794	2.5350	2.4499	2.7305	5.6065	4.5228	4.7956	4.6256	5.9715	5.2775
C3	1.4126	2.2461		3.5373	1.3959	4.6206	1.4005	4.1443	2.4145	5.8962	2.4069	5.5248	2.7827	6.2733	2.1341	4.6505	2.1431	3.7864	3.3978	6.7687	3.3923	6.1935	3.8683	7.3498
C4	2.2461	1.4126	3.5373		4.6206	1.3959	4.1443	1.4005	5.8962	2.4145	5.5248	2.4069	6.2733	2.7827	4.6505	2.1341	3.7864	2.1431	6.7687	3.3978	6.1935	3.3923	7.3498	3.8683
C5	2.3749	3.4908	1.3959	4.6206		5.8381	2.4212	4.9051	1.3891	7.0322	2.7808	6.2745	2.4051	7.2180	1.0852	5.9825	3.3939	4.2658	2.1482	7.9707	3.8667	6.7603	3.3898	8.2630
C6	3.4908	2.3749	4.6206	1.3959	5.8381		4.9051	2.4212	7.0322	1.3891	6.2745	2.7808	7.2180	2.4051	5.9825	1.0852	4.2658	3.3939	7.9707	2.1482	6.7603	3.8667	8.2630	3.3898
C7	2.4905	2.7317	1.4005	4.1443	2.4212	4.9051		5.0755	2.7942	6.2778	1.3848	6.4049	2.4135	6.9207	3.3921	4.6152	1.0838	4.9375	3.8796	6.9953	2.1426	7.2042	3.3943	8.0054
C8	2.7317	2.4905	4.1443	1.4005	4.9051	2.4212	5.0755		6.2778	2.7942	6.4049	1.3848	6.9207	2.4135	4.6152	3.3921	4.9375	1.0838	6.9953	3.8796	7.2042	2.1426	8.0054	3.3943
C9	3.6650	4.6573	2.4145	5.8962	1.3891	7.0322	2.7942	6.2778		8.2872	2.4147	7.6530	1.3910	8.5583	2.1656	7.0409	3.8777	5.6547	1.0854	9.1796	3.3969	8.1492	2.1507	9.6146
C10	4.6573	3.6650	5.8962	2.4145	7.0322	1.3891	6.2778	2.7942	8.2872		7.6530	2.4147	8.5583	1.3910	7.0409	2.1656	5.6547	3.8777	9.1796	1.0854	8.1492	3.3969	9.6146	2.1507
C11	3.7325	4.1125	2.4069	5.5248	2.7808	6.2745	1.3848	6.4049	2.4147	7.6530		7.7538	1.3963	8.3037	3.8656	5.9198	2.1616	6.1694	3.4000	8.3430	1.0859	8.5142	2.1539	9.3887
C12	4.1125	3.7325	5.5248	2.4069	6.2745	2.7808	6.4049	1.3848	7.6530	2.4147	7.7538		8.3037	1.3963	5.9198	3.8656	6.1694	2.1616	8.3430	3.4000	8.5142	1.0859	9.3887	2.1539
C13	4.1921	4.9043	2.7827	6.2733	2.4051	7.2180	2.4135	6.9207	1.3910	8.5583	1.3963	8.3037		9.0378	3.4003	7.0146	3.4067	6.4737	2.1524	9.3441	2.1533	8.9339	1.0857	10.1188
C14	4.9043	4.1921	6.2733	2.7827	7.2180	2.4051	6.9207	2.4135	8.5583	1.3910	8.3037	1.3963	9.0378		7.0146	3.4003	6.4737	3.4067	9.3441	2.1524	8.9339	2.1533	10.1188	1.0857
H15	2.5350	3.7794	2.1341	4.6505	1.0852	5.9825	3.3921	4.6152	2.1656	7.0409	3.8656	5.9198	3.4003	7.0146		6.3128	4.2690	3.7913	2.5014	8.0482	4.9515	6.2465	4.3028	8.0086
H16	3.7794	2.5350	4.6505	2.1341	5.9825	1.0852	4.6152	3.3921	7.0409	2.1656	5.9198	3.8656	7.0146	3.4003	6.3128		3.7913	4.2690	8.0482	2.5014	6.2465	4.9515	8.0086	4.3028
H17	2.7305	2.4499	2.1431	3.7864	3.3939	4.2658	1.0838	4.9375	3.8777	5.6547	2.1616	6.1694	3.4067	6.4737	4.2690	3.7913		5.0345	4.9631	6.2566	2.4947	7.0753	4.3038	7.5417
H18	2.4499	2.7305	3.7864	2.1431	4.2658	3.3939	4.9375	1.0838	5.6547	3.8777	6.1694	2.1616	6.4737	3.4067	3.7913	4.2690	5.0345		6.2566	4.9631	7.0753	2.4947	7.5417	4.3038
H19	4.5228	5.6065	3.3978	6.7687	2.1482	7.9707	3.8796	6.9953	1.0854	9.1796	3.4000	8.3430	2.1524	9.3441	2.5014	8.0482	4.9631	6.2566		10.1099	4.2948	8.7332	2.4807	10.3768
H20	5.6065	4.5228	6.7687	3.3978	7.9707	2.1482	6.9953	3.8796	9.1796	1.0854	8.3430	3.4000	9.3441	2.1524	8.0482	2.5014	6.2566	4.9631	10.1099		8.7332	4.2948	10.3768	2.4807
H21	4.6256	4.7956	3.3923	6.1935	3.8667	6.7603	2.1426	7.2042	3.3969	8.1492	1.0859	8.5142	2.1533	8.9339	4.9515	6.2465	2.4947	7.0753	4.2948	8.7332		9.3392	2.4774	10.0100
H22	4.7956	4.6256	6.1935	3.3923	6.7603	3.8667	7.2042	2.1426	8.1492	3.3969	8.5142	1.0859	8.9339	2.1533	6.2465	4.9515	7.0753	2.4947	8.7332	4.2948	9.3392		10.0100	2.4774
H23	5.2775	5.9715	3.8683	7.3498	3.3898	8.2630	3.3943	8.0054	2.1507	9.6146	2.1539	9.3887	1.0857	10.1188	4.3028	8.0086	4.3038	7.5417	2.4807	10.3768	2.4774	10.0100		11.2006
H24	5.9715	5.2775	7.3498	3.8683	8.2630	3.3898	8.0054	3.3943	9.6146	2.1507	9.3887	2.1539	10.1188	1.0857	8.0086	4.3028	7.5417	4.3038	10.3768	2.4807	10.0100	2.4774	11.2006

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	114.744	N1	C3	C5	115.474
N1	C3	C7	124.576	N2	N1	C3	114.744
N2	C4	C6	115.474	N2	C4	C8	124.576
C3	C5	C9	120.215	C3	C5	H15	118.120
C3	C7	C11	119.567	C3	C7	H17	118.673
C4	C6	C10	120.215	C4	C6	H16	118.120
C4	C8	C12	119.567	C4	C8	H18	118.673
C5	C3	C7	119.950	C5	C9	C13	119.791
C5	C9	H19	119.991	C6	C4	C8	119.950
C6	C10	C14	119.791	C6	C10	H20	119.991
C7	C11	C13	120.406	C7	C11	H21	119.775
C8	C12	C14	120.406	C8	C12	H22	119.775
C9	C5	H15	121.664	C9	C13	C11	120.070
C9	C13	H23	120.037	C10	C6	H16	121.664
C10	C14	C12	120.070	C10	C14	H24	120.037
C11	C7	H17	121.759	C11	C13	H23	119.892
C12	C8	H18	121.759	C12	C14	H24	119.892
C13	C9	H19	120.218	C13	C11	H21	119.819
C14	C10	H20	120.218	C14	C12	H22	119.819

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	N	-0.272
2	N	-0.272
3	C	0.371
4	C	0.371
5	C	-0.184
6	C	-0.184
7	C	-0.193
8	C	-0.193
9	C	-0.128
10	C	-0.128
11	C	-0.130
12	C	-0.130
13	C	-0.135
14	C	-0.135
15	H	0.134
16	H	0.134
17	H	0.145
18	H	0.145
19	H	0.130
20	H	0.130
21	H	0.131
22	H	0.131
23	H	0.131
24	H	0.131

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	-65.357	4.830	0.000
y	4.830	-67.756	0.000
z	0.000	0.000	-84.108

Traceless
	x	y	z
x	10.575	4.830	0.000
y	4.830	6.976	0.000
z	0.000	0.000	-17.551

Polar
3z²-r²	-35.103
x²-y²	2.399
xy	4.830
xz	0.000
yz	0.000

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

	x	y	z
x	34.598	11.033	0.000
y	11.033	30.043	0.000
z	0.000	0.000	8.226

<r²> (average value of r²) Å²

<r²>	1089.265
(<r²>)^1/2	33.004

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: B3PW91/6-31G(2df,p)

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: B3PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)