CCCBDB calculation results Page

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

Energy calculated at B1B95/6-31+G**

	hartrees
Energy at 0K	-572.538962
Energy at 298.15K	-572.550288
HF Energy	-572.538962
Nuclear repulsion energy	752.603874

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 B1B95/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3256	3114	0.00
2	A_g	3242	3102	0.00
3	A_g	3233	3093	0.00
4	A_g	3223	3084	0.00
5	A_g	3213	3074	0.00
6	A_g	1683	1610	0.00
7	A_g	1665	1592	0.00
8	A_g	1604	1535	0.00
9	A_g	1518	1452	0.00
10	A_g	1496	1431	0.00
11	A_g	1395	1335	0.00
12	A_g	1335	1277	0.00
13	A_g	1223	1170	0.00
14	A_g	1183	1131	0.00
15	A_g	1172	1121	0.00
16	A_g	1101	1053	0.00
17	A_g	1051	1005	0.00
18	A_g	1016	972	0.00
19	A_g	944	903	0.00
20	A_g	676	647	0.00
21	A_g	614	588	0.00
22	A_g	304	291	0.00
23	A_g	219	210	0.00
24	A_u	1012	968	0.06
25	A_u	999	956	0.00
26	A_u	954	912	8.81
27	A_u	861	823	0.15
28	A_u	796	761	82.58
29	A_u	701	670	84.72
30	A_u	560	536	15.83
31	A_u	414	396	0.02
32	A_u	307	294	0.77
33	A_u	63	61	1.54
34	A_u	21	20	0.05
35	B_g	1012	968	0.00
36	B_g	999	956	0.00
37	B_g	947	906	0.00
38	B_g	862	825	0.00
39	B_g	773	739	0.00
40	B_g	690	660	0.00
41	B_g	485	464	0.00
42	B_g	419	401	0.00
43	B_g	258	247	0.00
44	B_g	105	100	0.00
45	B_u	3256	3114	9.61
46	B_u	3242	3102	36.10
47	B_u	3233	3093	32.27
48	B_u	3223	3084	15.88
49	B_u	3213	3074	2.59
50	B_u	1674	1602	2.31
51	B_u	1658	1586	3.50
52	B_u	1532	1465	9.34
53	B_u	1495	1430	11.05
54	B_u	1391	1331	9.76
55	B_u	1329	1271	1.05
56	B_u	1278	1223	24.33
57	B_u	1183	1132	0.38
58	B_u	1176	1125	25.86
59	B_u	1104	1056	14.62
60	B_u	1051	1005	16.00
61	B_u	1015	971	3.25
62	B_u	844	807	0.51
63	B_u	622	595	0.88
64	B_u	539	516	3.39
65	B_u	528	505	25.81
66	B_u	63	60	1.96

Unscaled Zero Point Vibrational Energy (zpe) 42126.2 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 40298.0 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 B1B95/6-31+G**

A	B	C
0.09183	0.00983	0.00888

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

Geometric Data calculated at B1B95/6-31+G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.003	0.624
N2	0.003	-0.624
C3	1.276	1.227
C4	-1.276	-1.227
C5	1.280	2.621
C6	-1.280	-2.621
C7	2.483	0.521
C8	-2.483	-0.521
C9	2.483	3.315
C10	-2.483	-3.315
C11	3.679	1.219
C12	-3.679	-1.219
C13	3.684	2.615
C14	-3.684	-2.615
H15	0.328	3.139
H16	-0.328	-3.139
H17	2.461	-0.561
H18	-2.461	0.561
H19	2.484	4.398
H20	-2.484	-4.398
H21	4.618	0.677
H22	-4.618	-0.677
H23	4.626	3.152
H24	-4.626	-3.152

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		1.2486	1.4133	2.2462	2.3734	3.4876	2.4884	2.7318	3.6633	4.6548	3.7301	4.1125	4.1903	4.9034	2.5365	3.7774	2.7340	2.4586	4.5197	5.6019	4.6213	4.7947	5.2740	5.9691
N2	1.2486		2.2462	1.4133	3.4876	2.3734	2.7318	2.4884	4.6548	3.6633	4.1125	3.7301	4.9034	4.1903	3.7774	2.5365	2.4586	2.7340	5.6019	4.5197	4.7947	4.6213	5.9691	5.2740
C3	1.4133	2.2462		3.5393	1.3946	4.6190	1.3988	4.1451	2.4121	5.8951	2.4038	5.5255	2.7802	6.2735	2.1345	4.6508	2.1448	3.7952	3.3940	6.7656	3.3874	6.1931	3.8641	7.3483
C4	2.2462	1.4133	3.5393		4.6190	1.3946	4.1451	1.3988	5.8951	2.4121	5.5255	2.4038	6.2735	2.7802	4.6508	2.1345	3.7952	2.1448	6.7656	3.3940	6.1931	3.3874	7.3483	3.8641
C5	2.3734	3.4876	1.3946	4.6190		5.8338	2.4207	4.9023	1.3891	7.0281	2.7794	6.2720	2.4048	7.2150	1.0837	5.9804	3.3943	4.2703	2.1467	7.9648	3.8635	6.7569	3.3881	8.2585
C6	3.4876	2.3734	4.6190	1.3946	5.8338		4.9023	2.4207	7.0281	1.3891	6.2720	2.7794	7.2150	2.4048	5.9804	1.0837	4.2703	3.3943	7.9648	2.1467	6.7569	3.8635	8.2585	3.3881
C7	2.4884	2.7318	1.3988	4.1451	2.4207	4.9023		5.0746	2.7937	6.2752	1.3849	6.4035	2.4138	6.9190	3.3913	4.6149	1.0820	4.9442	3.8774	6.9908	2.1404	7.2014	3.3930	8.0018
C8	2.7318	2.4884	4.1451	1.3988	4.9023	2.4207	5.0746		6.2752	2.7937	6.4035	1.3849	6.9190	2.4138	4.6149	3.3913	4.9442	1.0820	6.9908	3.8774	7.2014	2.1404	8.0018	3.3930
C9	3.6633	4.6548	2.4121	5.8951	1.3891	7.0281	2.7937	6.2752		8.2834	2.4130	7.6506	1.3903	8.5556	2.1627	7.0394	3.8756	5.6592	1.0837	9.1740	3.3937	8.1459	2.1488	9.6102
C10	4.6548	3.6633	5.8951	2.4121	7.0281	1.3891	6.2752	2.7937	8.2834		7.6506	2.4130	8.5556	1.3903	7.0394	2.1627	5.6592	3.8756	9.1740	1.0837	8.1459	3.3937	9.6102	2.1488
C11	3.7301	4.1125	2.4038	5.5255	2.7794	6.2720	1.3849	6.4035	2.4130	7.6506		7.7520	1.3958	8.3019	3.8627	5.9202	2.1570	6.1753	3.3967	8.3390	1.0841	8.5110	2.1522	9.3851
C12	4.1125	3.7301	5.5255	2.4038	6.2720	2.7794	6.4035	1.3849	7.6506	2.4130	7.7520		8.3019	1.3958	5.9202	3.8627	6.1753	2.1570	8.3390	3.3967	8.5110	1.0841	9.3851	2.1522
C13	4.1903	4.9034	2.7802	6.2735	2.4048	7.2150	2.4138	6.9190	1.3903	8.5556	1.3958	8.3019		9.0358	3.3975	7.0145	3.4031	6.4793	2.1501	9.3397	2.1513	8.9309	1.0839	10.1150
C14	4.9034	4.1903	6.2735	2.7802	7.2150	2.4048	6.9190	2.4138	8.5556	1.3903	8.3019	1.3958	9.0358		7.0145	3.3975	6.4793	3.4031	9.3397	2.1501	8.9309	2.1513	10.1150	1.0839
H15	2.5365	3.7774	2.1345	4.6508	1.0837	5.9804	3.3913	4.6149	2.1627	7.0394	3.8627	5.9202	3.3975	7.0145		6.3124	4.2708	3.7978	2.4969	8.0447	4.9468	6.2464	4.2982	8.0071
H16	3.7774	2.5365	4.6508	2.1345	5.9804	1.0837	4.6149	3.3913	7.0394	2.1627	5.9202	3.8627	7.0145	3.3975	6.3124		3.7978	4.2708	8.0447	2.4969	6.2464	4.9468	8.0071	4.2982
H17	2.7340	2.4586	2.1448	3.7952	3.3943	4.2703	1.0820	4.9442	3.8756	5.6592	2.1570	6.1753	3.4031	6.4793	4.2708	3.7978		5.0478	4.9592	6.2590	2.4868	7.0797	4.2978	7.5455
H18	2.4586	2.7340	3.7952	2.1448	4.2703	3.3943	4.9442	1.0820	5.6592	3.8756	6.1753	2.1570	6.4793	3.4031	3.7978	4.2708	5.0478		6.2590	4.9592	7.0797	2.4868	7.5455	4.2978
H19	4.5197	5.6019	3.3940	6.7656	2.1467	7.9648	3.8774	6.9908	1.0837	9.1740	3.3967	8.3390	2.1501	9.3397	2.4969	8.0447	4.9592	6.2590		10.1024	4.2903	8.7286	2.4784	10.3708
H20	5.6019	4.5197	6.7656	3.3940	7.9648	2.1467	6.9908	3.8774	9.1740	1.0837	8.3390	3.3967	9.3397	2.1501	8.0447	2.4969	6.2590	4.9592	10.1024		8.7286	4.2903	10.3708	2.4784
H21	4.6213	4.7947	3.3874	6.1931	3.8635	6.7569	2.1404	7.2014	3.3937	8.1459	1.0841	8.5110	2.1513	8.9309	4.9468	6.2464	2.4868	7.0797	4.2903	8.7286		9.3345	2.4753	10.0052
H22	4.7947	4.6213	6.1931	3.3874	6.7569	3.8635	7.2014	2.1404	8.1459	3.3937	8.5110	1.0841	8.9309	2.1513	6.2464	4.9468	7.0797	2.4868	8.7286	4.2903	9.3345		10.0052	2.4753
H23	5.2740	5.9691	3.8641	7.3483	3.3881	8.2585	3.3930	8.0018	2.1488	9.6102	2.1522	9.3851	1.0839	10.1150	4.2982	8.0071	4.2978	7.5455	2.4784	10.3708	2.4753	10.0052		11.1951
H24	5.9691	5.2740	7.3483	3.8641	8.2585	3.3881	8.0018	3.3930	9.6102	2.1488	9.3851	2.1522	10.1150	1.0839	8.0071	4.2982	7.5455	4.2978	10.3708	2.4784	10.0052	2.4753	11.1951

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	114.950	N1	C3	C5	115.395
N1	C3	C7	124.474	N2	N1	C3	114.950
N2	C4	C6	115.395	N2	C4	C8	124.474
C3	C5	C9	120.115	C3	C5	H15	118.379
C3	C7	C11	119.435	C3	C7	H17	119.111
C4	C6	C10	120.115	C4	C6	H16	118.379
C4	C8	C12	119.435	C4	C8	H18	119.111
C5	C3	C7	120.131	C5	C9	C13	119.822
C5	C9	H19	119.978	C6	C4	C8	120.131
C6	C10	C14	119.822	C6	C10	H20	119.978
C7	C11	C13	120.474	C7	C11	H21	119.709
C8	C12	C14	120.474	C8	C12	H22	119.709
C9	C5	H15	121.506	C9	C13	C11	120.023
C9	C13	H23	120.065	C10	C6	H16	121.506
C10	C14	C12	120.023	C10	C14	H24	120.065
C11	C7	H17	121.454	C11	C13	H23	119.912
C12	C8	H18	121.454	C12	C14	H24	119.912
C13	C9	H19	120.200	C13	C11	H21	119.817
C14	C10	H20	120.200	C14	C12	H22	119.817

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31+G** Charges (e)

Number	Element	Mulliken
1	N	0.024
2	N	0.024
3	C	-0.951
4	C	-0.951
5	C	0.317
6	C	0.317
7	C	0.479
8	C	0.479
9	C	-0.272
10	C	-0.272
11	C	-0.322
12	C	-0.322
13	C	-0.053
14	C	-0.053
15	H	0.153
16	H	0.153
17	H	0.170
18	H	0.170
19	H	0.152
20	H	0.152
21	H	0.153
22	H	0.153
23	H	0.150
24	H	0.150

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	-66.531	4.934	0.000
y	4.934	-69.024	0.000
z	0.000	0.000	-87.287

Traceless
	x	y	z
x	11.625	4.934	0.000
y	4.934	7.884	0.000
z	0.000	0.000	-19.509

Polar
3z²-r²	-39.018
x²-y²	2.493
xy	4.934
xz	0.000
yz	0.000

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

	x	y	z
x	35.288	10.500	0.000
y	10.500	31.167	0.000
z	0.000	0.000	11.616

<r²> (average value of r²) Å²

<r²>	1089.770
(<r²>)^1/2	33.012

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: B1B95/6-31+G**

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: B1B95/6-31+G**

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)