CCCBDB calculation results Page

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

Energy calculated at B3LYP/LANL2DZ

	hartrees
Energy at 0K	-572.660587
Energy at 298.15K	-572.672084
HF Energy	-572.660587
Nuclear repulsion energy	742.038227

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/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3243	3117	0.00
2	A_g	3235	3109	0.00
3	A_g	3221	3096	0.00
4	A_g	3206	3082	0.00
5	A_g	3195	3071	0.00
6	A_g	1644	1580	0.00
7	A_g	1628	1565	0.00
8	A_g	1508	1450	0.00
9	A_g	1493	1436	0.00
10	A_g	1455	1398	0.00
11	A_g	1387	1333	0.00
12	A_g	1354	1301	0.00
13	A_g	1215	1168	0.00
14	A_g	1203	1157	0.00
15	A_g	1171	1125	0.00
16	A_g	1102	1059	0.00
17	A_g	1040	999	0.00
18	A_g	1014	974	0.00
19	A_g	922	886	0.00
20	A_g	682	656	0.00
21	A_g	628	604	0.00
22	A_g	303	291	0.00
23	A_g	217	209	0.00
24	A_u	1047	1006	1.59
25	A_u	1032	991	0.07
26	A_u	986	948	16.16
27	A_u	888	854	0.04
28	A_u	820	788	109.53
29	A_u	721	693	117.02
30	A_u	567	545	21.10
31	A_u	422	406	0.02
32	A_u	311	299	0.80
33	A_u	64	62	1.96
34	A_u	30	28	0.11
35	B_g	1046	1005	0.00
36	B_g	1032	992	0.00
37	B_g	980	942	0.00
38	B_g	890	855	0.00
39	B_g	802	771	0.00
40	B_g	714	686	0.00
41	B_g	500	481	0.00
42	B_g	426	409	0.00
43	B_g	269	259	0.00
44	B_g	122	118	0.00
45	B_u	3243	3117	32.83
46	B_u	3235	3109	46.45
47	B_u	3221	3096	57.27
48	B_u	3206	3082	26.14
49	B_u	3194	3071	1.61
50	B_u	1645	1582	4.04
51	B_u	1625	1562	5.44
52	B_u	1514	1456	18.96
53	B_u	1481	1423	19.22
54	B_u	1384	1330	9.21
55	B_u	1348	1296	1.05
56	B_u	1258	1209	26.83
57	B_u	1203	1157	0.50
58	B_u	1192	1146	38.63
59	B_u	1105	1063	20.26
60	B_u	1040	1000	17.20
61	B_u	1014	975	1.19
62	B_u	831	799	0.35
63	B_u	634	609	0.43
64	B_u	546	525	7.40
65	B_u	525	505	27.86
66	B_u	83	80	2.05

Unscaled Zero Point Vibrational Energy (zpe) 42129.1 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 40494.5 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 B3LYP/LANL2DZ

A	B	C
0.08964	0.00952	0.00860

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

Geometric Data calculated at B3LYP/LANL2DZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	0.001	0.645
N2	-0.001	-0.645
C3	1.296	1.258
C4	-1.296	-1.258
C5	1.295	2.669
C6	-1.295	-2.669
C7	2.522	0.548
C8	-2.522	-0.548
C9	2.510	3.375
C10	-2.510	-3.375
C11	3.731	1.258
C12	-3.731	-1.258
C13	3.731	2.671
C14	-3.731	-2.671
H15	0.339	3.186
H16	-0.339	-3.186
H17	2.502	-0.537
H18	-2.502	0.537
H19	2.508	4.462
H20	-2.508	-4.462
H21	4.675	0.719
H22	-4.675	-0.719
H23	4.673	3.214
H24	-4.673	-3.214

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		1.2892	1.4327	2.3024	2.4028	3.5583	2.5229	2.7908	3.7084	4.7398	3.7796	4.1889	4.2446	4.9920	2.5635	3.8454	2.7658	2.5050	4.5669	5.6897	4.6743	4.8707	5.3317	6.0610
N2	1.2892		2.3024	1.4327	3.5583	2.4028	2.7908	2.5229	4.7398	3.7084	4.1889	3.7796	4.9920	4.2446	3.8454	2.5635	2.5050	2.7658	5.6897	4.5669	4.8707	4.6743	6.0610	5.3317
C3	1.4327	2.3024		3.6118	1.4117	4.7046	1.4168	4.2235	2.4410	5.9959	2.4346	5.6210	2.8153	6.3799	2.1527	4.7346	2.1623	3.8653	3.4259	6.8690	3.4215	6.2895	3.9027	7.4581
C4	2.3024	1.4327	3.6118		4.7046	1.4117	4.2235	1.4168	5.9959	2.4410	5.6210	2.4346	6.3799	2.8153	4.7346	2.1527	3.8653	2.1623	6.8690	3.4259	6.2895	3.4215	7.4581	3.9027
C5	2.4028	3.5583	1.4117	4.7046		5.9336	2.4511	4.9919	1.4057	7.1424	2.8150	6.3781	2.4359	7.3332	1.0865	6.0788	3.4263	4.3540	2.1645	8.0819	3.9025	6.8642	3.4217	8.3802
C6	3.5583	2.4028	4.7046	1.4117	5.9336		4.9919	2.4511	7.1424	1.4057	6.3781	2.8150	7.3332	2.4359	6.0788	1.0865	4.3540	3.4263	8.0819	2.1645	6.8642	3.9025	8.3802	3.4217
C7	2.5229	2.7908	1.4168	4.2235	2.4511	4.9919		5.1619	2.8272	6.3809	1.4018	6.5083	2.4432	7.0327	3.4244	4.7037	1.0853	5.0238	3.9142	7.0992	2.1595	7.3076	3.4256	8.1191
C8	2.7908	2.5229	4.2235	1.4168	4.9919	2.4511	5.1619		6.3809	2.8272	6.5083	1.4018	7.0327	2.4432	4.7037	3.4244	5.0238	1.0853	7.0992	3.9142	7.3076	2.1595	8.1191	3.4256
C9	3.7084	4.7398	2.4410	5.9959	1.4057	7.1424	2.8272	6.3809		8.4127	2.4431	7.7730	1.4085	8.6896	2.1800	7.1528	3.9123	5.7597	1.0870	9.3061	3.4262	8.2698	2.1682	9.7477
C10	4.7398	3.7084	5.9959	2.4410	7.1424	1.4057	6.3809	2.8272	8.4127		7.7730	2.4431	8.6896	1.4085	7.1528	2.1800	5.7597	3.9123	9.3061	1.0870	8.2698	3.4262	9.7477	2.1682
C11	3.7796	4.1889	2.4346	5.6210	2.8150	6.3781	1.4018	6.5083	2.4431	7.7730		7.8741	1.4129	8.4327	3.9012	6.0257	2.1759	6.2737	3.4291	8.4640	1.0875	8.6348	2.1710	9.5194
C12	4.1889	3.7796	5.6210	2.4346	6.3781	2.8150	6.5083	1.4018	7.7730	2.4431	7.8741		8.4327	1.4129	6.0257	3.9012	6.2737	2.1759	8.4640	3.4291	8.6348	1.0875	9.5194	2.1710
C13	4.2446	4.9920	2.8153	6.3799	2.4359	7.3332	2.4432	7.0327	1.4085	8.6896	1.4129	8.4327		9.1767	3.4306	7.1319	3.4359	6.5874	2.1684	9.4764	2.1686	9.0634	1.0874	10.2594
C14	4.9920	4.2446	6.3799	2.8153	7.3332	2.4359	7.0327	2.4432	8.6896	1.4085	8.4327	1.4129	9.1767		7.1319	3.4306	6.5874	3.4359	9.4764	2.1684	9.0634	2.1686	10.2594	1.0874
H15	2.5635	3.8454	2.1527	4.7346	1.0865	6.0788	3.4244	4.7037	2.1800	7.1528	3.9012	6.0257	3.4306	7.1319		6.4075	4.3057	3.8835	2.5167	8.1604	4.9887	6.3548	4.3341	8.1287
H16	3.8454	2.5635	4.7346	2.1527	6.0788	1.0865	4.7037	3.4244	7.1528	2.1800	6.0257	3.9012	7.1319	3.4306	6.4075		3.8835	4.3057	8.1604	2.5167	6.3548	4.9887	8.1287	4.3341
H17	2.7658	2.5050	2.1623	3.8653	3.4263	4.3540	1.0853	5.0238	3.9123	5.7597	2.1759	6.2737	3.4359	6.5874	4.3057	3.8835		5.1173	4.9993	6.3638	2.5102	7.1787	4.3346	7.6575
H18	2.5050	2.7658	3.8653	2.1623	4.3540	3.4263	5.0238	1.0853	5.7597	3.9123	6.2737	2.1759	6.5874	3.4359	3.8835	4.3057	5.1173		6.3638	4.9993	7.1787	2.5102	7.6575	4.3346
H19	4.5669	5.6897	3.4259	6.8690	2.1645	8.0819	3.9142	7.0992	1.0870	9.3061	3.4291	8.4640	2.1684	9.4764	2.5167	8.1604	4.9993	6.3638		10.2370	4.3251	8.8563	2.4988	10.5112
H20	5.6897	4.5669	6.8690	3.4259	8.0819	2.1645	7.0992	3.9142	9.3061	1.0870	8.4640	3.4291	9.4764	2.1684	8.1604	2.5167	6.3638	4.9993	10.2370		8.8563	4.3251	10.5112	2.4988
H21	4.6743	4.8707	3.4215	6.2895	3.9025	6.8642	2.1595	7.3076	3.4262	8.2698	1.0875	8.6348	2.1686	9.0634	4.9887	6.3548	2.5102	7.1787	4.3251	8.8563		9.4596	2.4953	10.1414
H22	4.8707	4.6743	6.2895	3.4215	6.8642	3.9025	7.3076	2.1595	8.2698	3.4262	8.6348	1.0875	9.0634	2.1686	6.3548	4.9887	7.1787	2.5102	8.8563	4.3251	9.4596		10.1414	2.4953
H23	5.3317	6.0610	3.9027	7.4581	3.4217	8.3802	3.4256	8.1191	2.1682	9.7477	2.1710	9.5194	1.0874	10.2594	4.3341	8.1287	4.3346	7.6575	2.4988	10.5112	2.4953	10.1414		11.3430
H24	6.0610	5.3317	7.4581	3.9027	8.3802	3.4217	8.1191	3.4256	9.7477	2.1682	9.5194	2.1710	10.2594	1.0874	8.1287	4.3341	7.6575	4.3346	10.5112	2.4988	10.1414	2.4953	11.3430

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	115.433	N1	C3	C5	115.284
N1	C3	C7	124.599	N2	N1	C3	115.433
N2	C4	C6	115.284	N2	C4	C8	124.599
C3	C5	C9	120.079	C3	C5	H15	118.427
C3	C7	C11	119.479	C3	C7	H17	118.981
C4	C6	C10	120.079	C4	C6	H16	118.427
C4	C8	C12	119.479	C4	C8	H18	118.981
C5	C3	C7	120.117	C5	C9	C13	119.894
C5	C9	H19	119.987	C6	C4	C8	120.117
C6	C10	C14	119.894	C6	C10	H20	119.987
C7	C11	C13	120.456	C7	C11	H21	119.811
C8	C12	C14	120.456	C8	C12	H22	119.811
C9	C5	H15	121.494	C9	C13	C11	119.975
C9	C13	H23	120.068	C10	C6	H16	121.494
C10	C14	C12	119.975	C10	C14	H24	120.068
C11	C7	H17	121.541	C11	C13	H23	119.957
C12	C8	H18	121.541	C12	C14	H24	119.957
C13	C9	H19	120.118	C13	C11	H21	119.733
C14	C10	H20	120.118	C14	C12	H22	119.733

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)

Number	Element	Mulliken
1	N	-0.119
2	N	-0.119
3	C	0.170
4	C	0.170
5	C	-0.331
6	C	-0.331
7	C	-0.287
8	C	-0.287
9	C	-0.197
10	C	-0.197
11	C	-0.195
12	C	-0.195
13	C	-0.225
14	C	-0.225
15	H	0.244
16	H	0.244
17	H	0.269
18	H	0.269
19	H	0.225
20	H	0.225
21	H	0.222
22	H	0.222
23	H	0.224
24	H	0.224

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	-64.261	5.848	0.000
y	5.848	-67.310	0.000
z	0.000	0.000	-87.707

Traceless
	x	y	z
x	13.247	5.848	0.000
y	5.848	8.675	0.000
z	0.000	0.000	-21.922

Polar
3z²-r²	-43.843
x²-y²	3.048
xy	5.848
xz	0.000
yz	0.000

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

	x	y	z
x	34.053	11.447	0.000
y	11.447	30.059	0.000
z	0.000	0.000	7.765

<r²> (average value of r²) Å²

<r²>	1122.218
(<r²>)^1/2	33.500

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: B3LYP/LANL2DZ

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/LANL2DZ

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)