CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31+G**

	hartrees
Energy at 0K	-572.800108
Energy at 298.15K	-572.811498
HF Energy	-572.800108
Nuclear repulsion energy	748.393822

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 B3LYP/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3228	3112	0.00
2	A_g	3212	3097	0.00
3	A_g	3202	3088	0.00
4	A_g	3192	3077	0.00
5	A_g	3182	3068	0.00
6	A_g	1650	1590	0.00
7	A_g	1633	1575	0.00
8	A_g	1557	1502	0.00
9	A_g	1508	1454	0.00
10	A_g	1482	1429	0.00
11	A_g	1366	1317	0.00
12	A_g	1341	1293	0.00
13	A_g	1209	1166	0.00
14	A_g	1183	1140	0.00
15	A_g	1165	1123	0.00
16	A_g	1098	1059	0.00
17	A_g	1041	1004	0.00
18	A_g	1013	977	0.00
19	A_g	936	902	0.00
20	A_g	682	658	0.00
21	A_g	625	602	0.00
22	A_g	307	296	0.00
23	A_g	223	215	0.00
24	A_u	1005	969	0.10
25	A_u	992	956	0.01
26	A_u	948	914	8.64
27	A_u	856	825	0.14
28	A_u	792	764	79.59
29	A_u	699	674	84.53
30	A_u	559	539	14.57
31	A_u	417	402	0.01
32	A_u	307	296	0.85
33	A_u	64	61	1.57
34	A_u	25	24	0.06
35	B_g	1005	969	0.00
36	B_g	992	956	0.00
37	B_g	942	909	0.00
38	B_g	857	826	0.00
39	B_g	770	743	0.00
40	B_g	688	664	0.00
41	B_g	487	470	0.00
42	B_g	422	407	0.00
43	B_g	260	251	0.00
44	B_g	109	106	0.00
45	B_u	3228	3112	8.42
46	B_u	3212	3097	32.97
47	B_u	3202	3088	43.83
48	B_u	3192	3077	22.06
49	B_u	3182	3068	2.96
50	B_u	1644	1585	3.37
51	B_u	1627	1569	3.45
52	B_u	1521	1466	8.51
53	B_u	1487	1433	9.96
54	B_u	1364	1315	8.64
55	B_u	1334	1286	2.05
56	B_u	1257	1212	22.87
57	B_u	1183	1140	0.31
58	B_u	1177	1135	30.26
59	B_u	1102	1062	13.13
60	B_u	1042	1004	14.72
61	B_u	1013	977	2.34
62	B_u	837	807	0.50
63	B_u	631	608	0.57
64	B_u	546	527	5.53
65	B_u	529	510	26.24
66	B_u	86	83	2.08

Unscaled Zero Point Vibrational Energy (zpe) 41812.0 cm^-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 40315.1 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 B3LYP/6-31+G**

A	B	C
0.09101	0.00970	0.00877

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

Geometric Data calculated at B3LYP/6-31+G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.001	0.629
N2	0.001	-0.629
C3	1.283	1.236
C4	-1.283	-1.236
C5	1.284	2.638
C6	-1.284	-2.638
C7	2.502	0.533
C8	-2.502	-0.533
C9	2.490	3.340
C10	-2.490	-3.340
C11	3.701	1.239
C12	-3.701	-1.239
C13	3.701	2.642
C14	-3.701	-2.642
H15	0.330	3.157
H16	-0.330	-3.157
H17	2.488	-0.551
H18	-2.488	0.551
H19	2.486	4.426
H20	-2.486	-4.426
H21	4.644	0.699
H22	-4.644	-0.699
H23	4.642	3.184
H24	-4.642	-3.184

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		1.2576	1.4201	2.2632	2.3850	3.5100	2.5045	2.7579	3.6817	4.6848	3.7517	4.1451	4.2137	4.9386	2.5498	3.8001	2.7538	2.4882	4.5386	5.6323	4.6449	4.8291	5.2996	6.0068
N2	1.2576		2.2632	1.4201	3.5100	2.3850	2.7579	2.5045	4.6848	3.6817	4.1451	3.7517	4.9386	4.2137	3.8001	2.5498	2.4882	2.7538	5.6323	4.5386	4.8291	4.6449	6.0068	5.2996
C3	1.4201	2.2632		3.5631	1.4023	4.6475	1.4071	4.1780	2.4256	5.9310	2.4178	5.5649	2.7969	6.3149	2.1444	4.6799	2.1549	3.8325	3.4089	6.8013	3.4031	6.2347	3.8831	7.3923
C4	2.2632	1.4201	3.5631		4.6475	1.4023	4.1780	1.4071	5.9310	2.4256	5.5649	2.4178	6.3149	2.7969	4.6799	2.1444	3.8325	2.1549	6.8013	3.4089	6.2347	3.4031	7.3923	3.8831
C5	2.3850	3.5100	1.4023	4.6475		5.8681	2.4323	4.9385	1.3957	7.0697	2.7927	6.3154	2.4171	7.2614	1.0856	6.0158	3.4087	4.3107	2.1539	8.0068	3.8791	6.8026	3.4023	8.3077
C6	3.5100	2.3850	4.6475	1.4023	5.8681		4.9385	2.4323	7.0697	1.3957	6.3154	2.7927	7.2614	2.4171	6.0158	1.0856	4.3107	3.4087	8.0068	2.1539	6.8026	3.8791	8.3077	3.4023
C7	2.5045	2.7579	1.4071	4.1780	2.4323	4.9385		5.1162	2.8067	6.3184	1.3916	6.4511	2.4260	6.9682	3.4062	4.6516	1.0839	4.9897	3.8926	7.0332	2.1481	7.2511	3.4073	8.0532
C8	2.7579	2.5045	4.1780	1.4071	4.9385	2.4323	5.1162		6.3184	2.8067	6.4511	1.3916	6.9682	2.4260	4.6516	3.4062	4.9897	1.0839	7.0332	3.8926	7.2511	2.1481	8.0532	3.4073
C9	3.6817	4.6848	2.4256	5.9310	1.3957	7.0697	2.8067	6.3184		8.3321	2.4240	7.7008	1.3971	8.6089	2.1680	7.0826	3.8905	5.7061	1.0859	9.2230	3.4068	8.1982	2.1571	9.6662
C10	4.6848	3.6817	5.9310	2.4256	7.0697	1.3957	6.3184	2.8067	8.3321		7.7008	2.4240	8.6089	1.3971	7.0826	2.1680	5.7061	3.8905	9.2230	1.0859	8.1982	3.4068	9.6662	2.1571
C11	3.7517	4.1451	2.4178	5.5649	2.7927	6.3154	1.3916	6.4511	2.4240	7.7008		7.8059	1.4025	8.3578	3.8780	5.9648	2.1626	6.2268	3.4100	8.3886	1.0864	8.5668	2.1606	9.4432
C12	4.1451	3.7517	5.5649	2.4178	6.3154	2.7927	6.4511	1.3916	7.7008	2.4240	7.8059		8.3578	1.4025	5.9648	3.8780	6.2268	2.1626	8.3886	3.4100	8.5668	1.0864	9.4432	2.1606
C13	4.2137	4.9386	2.7969	6.3149	2.4171	7.2614	2.4260	6.9682	1.3971	8.6089	1.4025	8.3578		9.0943	3.4098	7.0624	3.4155	6.5323	2.1582	9.3929	2.1592	8.9887	1.0862	10.1759
C14	4.9386	4.2137	6.3149	2.7969	7.2614	2.4171	6.9682	2.4260	8.6089	1.3971	8.3578	1.4025	9.0943		7.0624	3.4098	6.5323	3.4155	9.3929	2.1582	8.9887	2.1592	10.1759	1.0862
H15	2.5498	3.8001	2.1444	4.6799	1.0856	6.0158	3.4062	4.6516	2.1680	7.0826	3.8780	5.9648	3.4098	7.0624		6.3485	4.2898	3.8383	2.5012	8.0886	4.9644	6.2937	4.3119	8.0582
H16	3.8001	2.5498	4.6799	2.1444	6.0158	1.0856	4.6516	3.4062	7.0826	2.1680	5.9648	3.8780	7.0624	3.4098	6.3485		3.8383	4.2898	8.0886	2.5012	6.2937	4.9644	8.0582	4.3119
H17	2.7538	2.4882	2.1549	3.8325	3.4087	4.3107	1.0839	4.9897	3.8905	5.7061	2.1626	6.2268	3.4155	6.5323	4.2898	3.8383		5.0958	4.9764	6.3048	2.4922	7.1328	4.3119	7.6005
H18	2.4882	2.7538	3.8325	2.1549	4.3107	3.4087	4.9897	1.0839	5.7061	3.8905	6.2268	2.1626	6.5323	3.4155	3.8383	4.2898	5.0958		6.3048	4.9764	7.1328	2.4922	7.6005	4.3119
H19	4.5386	5.6323	3.4089	6.8013	2.1539	8.0068	3.8926	7.0332	1.0859	9.2230	3.4100	8.3886	2.1582	9.3929	2.5012	8.0886	4.9764	6.3048		10.1519	4.3058	8.7804	2.4880	10.4267
H20	5.6323	4.5386	6.8013	3.4089	8.0068	2.1539	7.0332	3.8926	9.2230	1.0859	8.3886	3.4100	9.3929	2.1582	8.0886	2.5012	6.3048	4.9764	10.1519		8.7804	4.3058	10.4267	2.4880
H21	4.6449	4.8291	3.4031	6.2347	3.8791	6.8026	2.1481	7.2511	3.4068	8.1982	1.0864	8.5668	2.1592	8.9887	4.9644	6.2937	2.4922	7.1328	4.3058	8.7804		9.3920	2.4848	10.0651
H22	4.8291	4.6449	6.2347	3.4031	6.8026	3.8791	7.2511	2.1481	8.1982	3.4068	8.5668	1.0864	8.9887	2.1592	6.2937	4.9644	7.1328	2.4922	8.7804	4.3058	9.3920		10.0651	2.4848
H23	5.2996	6.0068	3.8831	7.3923	3.4023	8.3077	3.4073	8.0532	2.1571	9.6662	2.1606	9.4432	1.0862	10.1759	4.3119	8.0582	4.3119	7.6005	2.4880	10.4267	2.4848	10.0651		11.2585
H24	6.0068	5.2996	7.3923	3.8831	8.3077	3.4023	8.0532	3.4073	9.6662	2.1571	9.4432	2.1606	10.1759	1.0862	8.0582	4.3119	7.6005	4.3119	10.4267	2.4880	10.0651	2.4848	11.2585

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	115.246	N1	C3	C5	115.343
N1	C3	C7	124.713	N2	N1	C3	115.246
N2	C4	C6	115.343	N2	C4	C8	124.713
C3	C5	C9	120.199	C3	C5	H15	118.514
C3	C7	C11	119.517	C3	C7	H17	119.219
C4	C6	C10	120.199	C4	C6	H16	118.514
C4	C8	C12	119.517	C4	C8	H18	119.219
C5	C3	C7	119.943	C5	C9	C13	119.872
C5	C9	H19	119.921	C6	C4	C8	119.943
C6	C10	C14	119.872	C6	C10	H20	119.921
C7	C11	C13	120.509	C7	C11	H21	119.688
C8	C12	C14	120.509	C8	C12	H22	119.688
C9	C5	H15	121.288	C9	C13	C11	119.960
C9	C13	H23	120.086	C10	C6	H16	121.288
C10	C14	C12	119.960	C10	C14	H24	120.086
C11	C7	H17	121.263	C11	C13	H23	119.954
C12	C8	H18	121.263	C12	C14	H24	119.954
C13	C9	H19	120.207	C13	C11	H21	119.804
C14	C10	H20	120.207	C14	C12	H22	119.804

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31+G** Charges (e)

Number	Element	Mulliken
1	N	-0.001
2	N	-0.001
3	C	-0.899
4	C	-0.899
5	C	0.272
6	C	0.272
7	C	0.509
8	C	0.509
9	C	-0.234
10	C	-0.234
11	C	-0.289
12	C	-0.289
13	C	-0.022
14	C	-0.022
15	H	0.132
16	H	0.132
17	H	0.147
18	H	0.147
19	H	0.129
20	H	0.129
21	H	0.130
22	H	0.130
23	H	0.127
24	H	0.127

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	-67.637	5.075	0.000
y	5.075	-70.218	0.000
z	0.000	0.000	-88.004

Traceless
	x	y	z
x	11.474	5.075	0.000
y	5.075	7.603	0.000
z	0.000	0.000	-19.077

Polar
3z²-r²	-38.153
x²-y²	2.581
xy	5.075
xz	0.000
yz	0.000

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

	x	y	z
x	36.820	11.307	0.000
y	11.307	32.383	0.000
z	0.000	0.000	12.071

<r²> (average value of r²) Å²

<r²>	1103.810
(<r²>)^1/2	33.224

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: B3LYP/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: B3LYP/6-31+G**

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)