CCCBDB calculation results Page

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

Energy calculated at HF/6-311G**

	hartrees
Energy at 0K	-569.220872
Energy at 298.15K	-569.233116
HF Energy	-569.220872
Nuclear repulsion energy	755.449404

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3382	3072	0.00
2	A_g	3358	3051	0.00
3	A_g	3346	3040	0.00
4	A_g	3334	3029	0.00
5	A_g	3321	3017	0.00
6	A_g	1876	1705	0.00
7	A_g	1785	1621	0.00
8	A_g	1771	1609	0.00
9	A_g	1643	1492	0.00
10	A_g	1605	1458	0.00
11	A_g	1455	1322	0.00
12	A_g	1343	1220	0.00
13	A_g	1302	1183	0.00
14	A_g	1269	1153	0.00
15	A_g	1214	1103	0.00
16	A_g	1165	1058	0.00
17	A_g	1113	1011	0.00
18	A_g	1085	985	0.00
19	A_g	1003	911	0.00
20	A_g	731	664	0.00
21	A_g	671	610	0.00
22	A_g	326	296	0.00
23	A_g	240	218	0.00
24	A_u	1125	1022	0.60
25	A_u	1111	1009	0.00
26	A_u	1064	966	11.67
27	A_u	952	865	0.04
28	A_u	876	796	84.20
29	A_u	769	699	94.82
30	A_u	614	558	17.71
31	A_u	459	417	0.04
32	A_u	342	310	0.57
33	A_u	70	64	1.29
34	A_u	22	20	0.01
35	B_g	1125	1022	0.00
36	B_g	1111	1010	0.00
37	B_g	1058	961	0.00
38	B_g	954	866	0.00
39	B_g	855	777	0.00
40	B_g	761	691	0.00
41	B_g	539	490	0.00
42	B_g	461	419	0.00
43	B_g	281	256	0.00
44	B_g	101	92	0.00
45	B_u	3382	3072	5.61
46	B_u	3358	3051	30.10
47	B_u	3346	3040	67.78
48	B_u	3334	3029	29.19
49	B_u	3321	3017	0.84
50	B_u	1791	1628	4.82
51	B_u	1772	1610	5.63
52	B_u	1650	1499	39.67
53	B_u	1601	1454	17.57
54	B_u	1448	1316	3.09
55	B_u	1359	1235	1.38
56	B_u	1328	1207	9.72
57	B_u	1268	1152	10.67
58	B_u	1207	1096	23.23
59	B_u	1167	1061	3.77
60	B_u	1113	1011	9.21
61	B_u	1083	984	0.99
62	B_u	891	809	2.42
63	B_u	677	615	0.56
64	B_u	584	530	3.61
65	B_u	565	514	25.62
66	B_u	92	83	1.68

Unscaled Zero Point Vibrational Energy (zpe) 44661.9 cm^-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 40575.3 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/6-311G**

A	B	C
0.09311	0.00985	0.00891

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

Geometric Data calculated at HF/6-311G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	0.002	0.607
N2	-0.002	-0.607
C3	1.284	1.222
C4	-1.284	-1.222
C5	1.283	2.606
C6	-1.283	-2.606
C7	2.488	0.525
C8	-2.488	-0.525
C9	2.480	3.304
C10	-2.480	-3.304
C11	3.677	1.225
C12	-3.677	-1.225
C13	3.677	2.614
C14	-3.677	-2.614
H15	0.340	3.121
H16	-0.340	-3.121
H17	2.479	-0.547
H18	-2.479	0.547
H19	2.473	4.379
H20	-2.473	-4.379
H21	4.610	0.689
H22	-4.610	-0.689
H23	4.609	3.151
H24	-4.609	-3.151

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		1.2144	1.4212	2.2361	2.3736	3.4605	2.4872	2.7360	3.6619	4.6322	3.7265	4.1105	4.1873	4.8905	2.5366	3.7440	2.7325	2.4824	4.5091	5.5669	4.6080	4.7907	5.2624	5.9489
N2	1.2144		2.2361	1.4212	3.4605	2.3736	2.7360	2.4872	4.6322	3.6619	4.1105	3.7265	4.8905	4.1873	3.7440	2.5366	2.4824	2.7325	5.5669	4.5091	4.7907	4.6080	5.9489	5.2624
C3	1.4212	2.2361		3.5447	1.3839	4.6085	1.3915	4.1570	2.4010	5.8862	2.3937	5.5316	2.7690	6.2712	2.1209	4.6367	2.1349	3.8231	3.3736	6.7444	3.3685	6.1954	3.8444	7.3382
C4	2.2361	1.4212	3.5447		4.6085	1.3839	4.1570	1.3915	5.8862	2.4010	5.5316	2.3937	6.2712	2.7690	4.6367	2.1209	3.8231	2.1349	6.7444	3.3736	6.1954	3.3685	7.3382	3.8444
C5	2.3736	3.4605	1.3839	4.6085		5.8089	2.4048	4.9013	1.3858	7.0057	2.7647	6.2669	2.3949	7.2006	1.0744	5.9525	3.3721	4.2885	2.1358	7.9306	3.8400	6.7507	3.3710	8.2373
C6	3.4605	2.3736	4.6085	1.3839	5.8089		4.9013	2.4048	7.0057	1.3858	6.2669	2.7647	7.2006	2.3949	5.9525	1.0744	4.2885	3.3721	7.9306	2.1358	6.7507	3.8400	8.2373	3.3710
C7	2.4872	2.7360	1.3915	4.1570	2.4048	4.9013		5.0862	2.7786	6.2724	1.3795	6.4091	2.4036	6.9189	3.3697	4.6146	1.0720	4.9676	3.8537	6.9763	2.1277	7.2010	3.3753	7.9930
C8	2.7360	2.4872	4.1570	1.3915	4.9013	2.4048	5.0862		6.2724	2.7786	6.4091	1.3795	6.9189	2.4036	4.6146	3.3697	4.9676	1.0720	6.9763	3.8537	7.2010	2.1277	7.9930	3.3753
C9	3.6619	4.6322	2.4010	5.8862	1.3858	7.0057	2.7786	6.2724		8.2619	2.3996	7.6431	1.3822	8.5400	2.1477	7.0165	3.8506	5.6739	1.0750	9.1411	3.3729	8.1363	2.1350	9.5873
C10	4.6322	3.6619	5.8862	2.4010	7.0057	1.3858	6.2724	2.7786	8.2619		7.6431	2.3996	8.5400	1.3822	7.0165	2.1477	5.6739	3.8506	9.1411	1.0750	8.1363	3.3729	9.5873	2.1350
C11	3.7265	4.1105	2.3937	5.5316	2.7647	6.2669	1.3795	6.4091	2.3996	7.6431		7.7519	1.3895	8.2963	3.8389	5.9180	2.1384	6.1939	3.3764	8.3206	1.0753	8.5051	2.1399	9.3708
C12	4.1105	3.7265	5.5316	2.3937	6.2669	2.7647	6.4091	1.3795	7.6431	2.3996	7.7519		8.2963	1.3895	5.9180	3.8389	6.1939	2.1384	8.3206	3.3764	8.5051	1.0753	9.3708	2.1399
C13	4.1873	4.8905	2.7690	6.2712	2.3949	7.2006	2.4036	6.9189	1.3822	8.5400	1.3895	8.2963		9.0237	3.3760	7.0022	3.3802	6.4945	2.1364	9.3131	2.1392	8.9210	1.0754	10.0947
C14	4.8905	4.1873	6.2712	2.7690	7.2006	2.3949	6.9189	2.4036	8.5400	1.3822	8.2963	1.3895	9.0237		7.0022	3.3760	6.4945	3.3802	9.3131	2.1364	8.9210	2.1392	10.0947	1.0754
H15	2.5366	3.7440	2.1209	4.6367	1.0744	5.9525	3.3697	4.6146	2.1477	7.0165	3.8389	5.9180	3.3760	7.0022		6.2793	4.2463	3.8177	2.4768	8.0104	4.9142	6.2460	4.2695	7.9895
H16	3.7440	2.5366	4.6367	2.1209	5.9525	1.0744	4.6146	3.3697	7.0165	2.1477	5.9180	3.8389	7.0022	3.3760	6.2793		3.8177	4.2463	8.0104	2.4768	6.2460	4.9142	7.9895	4.2695
H17	2.7325	2.4824	2.1349	3.8231	3.3721	4.2885	1.0720	4.9676	3.8506	5.6739	2.1384	6.1939	3.3802	6.4945	4.2463	3.8177		5.0777	4.9256	6.2622	2.4627	7.0904	4.2672	7.5517
H18	2.4824	2.7325	3.8231	2.1349	4.2885	3.3721	4.9676	1.0720	5.6739	3.8506	6.1939	2.1384	6.4945	3.3802	3.8177	4.2463	5.0777		6.2622	4.9256	7.0904	2.4627	7.5517	4.2672
H19	4.5091	5.5669	3.3736	6.7444	2.1358	7.9306	3.8537	6.9763	1.0750	9.1411	3.3764	8.3206	2.1364	9.3131	2.4768	8.0104	4.9256	6.2622		10.0584	4.2640	8.7092	2.4636	10.3374
H20	5.5669	4.5091	6.7444	3.3736	7.9306	2.1358	6.9763	3.8537	9.1411	1.0750	8.3206	3.3764	9.3131	2.1364	8.0104	2.4768	6.2622	4.9256	10.0584		8.7092	4.2640	10.3374	2.4636
H21	4.6080	4.7907	3.3685	6.1954	3.8400	6.7507	2.1277	7.2010	3.3729	8.1363	1.0753	8.5051	2.1392	8.9210	4.9142	6.2460	2.4627	7.0904	4.2640	8.7092		9.3217	2.4623	9.9865
H22	4.7907	4.6080	6.1954	3.3685	6.7507	3.8400	7.2010	2.1277	8.1363	3.3729	8.5051	1.0753	8.9210	2.1392	6.2460	4.9142	7.0904	2.4627	8.7092	4.2640	9.3217		9.9865	2.4623
H23	5.2624	5.9489	3.8444	7.3382	3.3710	8.2373	3.3753	7.9930	2.1350	9.5873	2.1399	9.3708	1.0754	10.0947	4.2695	7.9895	4.2672	7.5517	2.4636	10.3374	2.4623	9.9865		11.1665
H24	5.9489	5.2624	7.3382	3.8444	8.2373	3.3710	7.9930	3.3753	9.5873	2.1350	9.3708	2.1399	10.0947	1.0754	7.9895	4.2695	7.5517	4.2672	10.3374	2.4636	9.9865	2.4623	11.1665

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	115.859	N1	C3	C5	115.584
N1	C3	C7	124.320	N2	N1	C3	115.859
N2	C4	C6	115.584	N2	C4	C8	124.320
C3	C5	C9	120.193	C3	C5	H15	118.709
C3	C7	C11	119.497	C3	C7	H17	119.567
C4	C6	C10	120.193	C4	C6	H16	118.709
C4	C8	C12	119.497	C4	C8	H18	119.567
C5	C3	C7	120.096	C5	C9	C13	119.817
C5	C9	H19	119.909	C6	C4	C8	120.096
C6	C10	C14	119.817	C6	C10	H20	119.909
C7	C11	C13	120.456	C7	C11	H21	119.652
C8	C12	C14	120.456	C8	C12	H22	119.652
C9	C5	H15	121.098	C9	C13	C11	119.941
C9	C13	H23	120.111	C10	C6	H16	121.098
C10	C14	C12	119.941	C10	C14	H24	120.111
C11	C7	H17	120.936	C11	C13	H23	119.949
C12	C8	H18	120.936	C12	C14	H24	119.949
C13	C9	H19	120.274	C13	C11	H21	119.891
C14	C10	H20	120.274	C14	C12	H22	119.891

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G** Charges (e)

Number	Element	Mulliken
1	N	-0.254
2	N	-0.254
3	C	0.090
4	C	0.090
5	C	-0.063
6	C	-0.063
7	C	-0.027
8	C	-0.027
9	C	-0.098
10	C	-0.098
11	C	-0.101
12	C	-0.101
13	C	-0.085
14	C	-0.085
15	H	0.110
16	H	0.110
17	H	0.122
18	H	0.122
19	H	0.101
20	H	0.101
21	H	0.103
22	H	0.103
23	H	0.102
24	H	0.102

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	-67.603	4.184	0.000
y	4.184	-69.663	0.000
z	0.000	0.000	-88.449

Traceless
	x	y	z
x	11.452	4.184	0.000
y	4.184	8.363	0.000
z	0.000	0.000	-19.816

Polar
3z²-r²	-39.632
x²-y²	2.059
xy	4.184
xz	0.000
yz	0.000

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

	x	y	z
x	29.059	7.469	0.000
y	7.469	27.087	0.000
z	0.000	0.000	8.616

<r²> (average value of r²) Å²

<r²>	1086.998
(<r²>)^1/2	32.970

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: HF/6-311G**

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/6-311G**

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)