CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G

	hartrees
Energy at 0K	-572.610895
Energy at 298.15K	-572.622562
HF Energy	-572.610895
Nuclear repulsion energy	746.278959

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3246	3123	0.00
2	A_g	3233	3111	0.00
3	A_g	3220	3097	0.00
4	A_g	3207	3085	0.00
5	A_g	3195	3074	0.00
6	A_g	1657	1594	0.00
7	A_g	1642	1579	0.00
8	A_g	1539	1481	0.00
9	A_g	1523	1465	0.00
10	A_g	1467	1412	0.00
11	A_g	1383	1331	0.00
12	A_g	1376	1324	0.00
13	A_g	1232	1185	0.00
14	A_g	1220	1174	0.00
15	A_g	1182	1137	0.00
16	A_g	1117	1075	0.00
17	A_g	1057	1017	0.00
18	A_g	1036	997	0.00
19	A_g	939	903	0.00
20	A_g	699	673	0.00
21	A_g	645	621	0.00
22	A_g	309	297	0.00
23	A_g	221	213	0.00
24	A_u	1044	1004	1.54
25	A_u	1020	981	0.11
26	A_u	980	943	10.64
27	A_u	886	852	0.00
28	A_u	819	787	70.48
29	A_u	723	695	79.79
30	A_u	569	548	10.09
31	A_u	429	413	0.01
32	A_u	314	302	1.18
33	A_u	65	63	1.55
34	A_u	33	32	0.07
35	B_g	1043	1003	0.00
36	B_g	1020	981	0.00
37	B_g	976	938	0.00
38	B_g	887	853	0.00
39	B_g	800	770	0.00
40	B_g	717	690	0.00
41	B_g	505	486	0.00
42	B_g	433	416	0.00
43	B_g	276	265	0.00
44	B_g	124	120	0.00
45	B_u	3246	3123	12.74
46	B_u	3233	3110	36.65
47	B_u	3220	3097	70.80
48	B_u	3207	3085	31.09
49	B_u	3195	3074	1.97
50	B_u	1657	1594	4.94
51	B_u	1638	1576	5.55
52	B_u	1544	1485	13.07
53	B_u	1512	1454	14.28
54	B_u	1382	1329	8.90
55	B_u	1371	1318	2.15
56	B_u	1271	1222	23.66
57	B_u	1220	1174	0.59
58	B_u	1206	1160	45.96
59	B_u	1120	1078	12.13
60	B_u	1056	1016	14.38
61	B_u	1036	997	1.69
62	B_u	846	814	0.50
63	B_u	650	626	0.49
64	B_u	559	538	6.98
65	B_u	535	515	26.52
66	B_u	85	82	1.94

Unscaled Zero Point Vibrational Energy (zpe) 42396.9 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 40785.8 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/6-31G

A	B	C
0.09064	0.00963	0.00870

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

Geometric Data calculated at B3LYP/6-31G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	0.003	0.639
N2	-0.003	-0.639
C3	1.288	1.253
C4	-1.288	-1.253
C5	1.287	2.657
C6	-1.287	-2.657
C7	2.505	0.546
C8	-2.505	-0.546
C9	2.496	3.356
C10	-2.496	-3.356
C11	3.708	1.250
C12	-3.708	-1.250
C13	3.708	2.655
C14	-3.708	-2.655
H15	0.332	3.169
H16	-0.332	-3.169
H17	2.480	-0.537
H18	-2.480	0.537
H19	2.495	4.442
H20	-2.495	-4.442
H21	4.650	0.710
H22	-4.650	-0.710
H23	4.649	3.196
H24	-4.649	-3.196

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		1.2776	1.4250	2.2904	2.3921	3.5388	2.5046	2.7738	3.6885	4.7124	3.7558	4.1639	4.2185	4.9616	2.5518	3.8227	2.7420	2.4845	4.5467	5.6610	4.6476	4.8436	5.3037	6.0285
N2	1.2776		2.2904	1.4250	3.5388	2.3921	2.7738	2.5046	4.7124	3.6885	4.1639	3.7558	4.9616	4.2185	3.8227	2.5518	2.4845	2.7420	5.6610	4.5467	4.8436	4.6476	6.0285	5.3037
C3	1.4250	2.2904		3.5945	1.4035	4.6819	1.4075	4.1988	2.4256	5.9643	2.4199	5.5886	2.7965	6.3433	2.1416	4.7098	2.1501	3.8357	3.4091	6.8368	3.4049	6.2539	3.8819	7.4194
C4	2.2904	1.4250	3.5945		4.6819	1.4035	4.1988	1.4075	5.9643	2.4256	5.5886	2.4199	6.3433	2.7965	4.7098	2.1416	3.8357	2.1501	6.8368	3.4091	6.2539	3.4049	7.4194	3.8819
C5	2.3921	3.5388	1.4035	4.6819		5.9041	2.4368	4.9641	1.3971	7.1045	2.7999	6.3417	2.4210	7.2915	1.0843	6.0466	3.4087	4.3227	2.1550	8.0429	3.8854	6.8248	3.4048	8.3363
C6	3.5388	2.3921	4.6819	1.4035	5.9041		4.9641	2.4368	7.1045	1.3971	6.3417	2.7999	7.2915	2.4210	6.0466	1.0843	4.3227	3.4087	8.0429	2.1550	6.8248	3.8854	8.3363	3.4048
C7	2.5046	2.7738	1.4075	4.1988	2.4368	4.9641		5.1285	2.8103	6.3442	1.3937	6.4681	2.4275	6.9896	3.4066	4.6748	1.0831	4.9853	3.8954	7.0625	2.1504	7.2644	3.4084	8.0741
C8	2.7738	2.5046	4.1988	1.4075	4.9641	2.4368	5.1285		6.3442	2.8103	6.4681	1.3937	6.9896	2.4275	4.6748	3.4066	4.9853	1.0831	7.0625	3.8954	7.2644	2.1504	8.0741	3.4084
C9	3.6885	4.7124	2.4256	5.9643	1.3971	7.1045	2.8103	6.3442		8.3661	2.4301	7.7278	1.4004	8.6390	2.1727	7.1122	3.8931	5.7197	1.0851	9.2586	3.4121	8.2218	2.1587	9.6950
C10	4.7124	3.6885	5.9643	2.4256	7.1045	1.3971	6.3442	2.8103	8.3661		7.7278	2.4301	8.6390	1.4004	7.1122	2.1727	5.7197	3.8931	9.2586	1.0851	8.2218	3.4121	9.6950	2.1587
C11	3.7558	4.1639	2.4199	5.5886	2.7999	6.3417	1.3937	6.4681	2.4301	7.7278		7.8266	1.4046	8.3816	3.8838	5.9877	2.1682	6.2291	3.4143	8.4186	1.0855	8.5845	2.1614	9.4664
C12	4.1639	3.7558	5.5886	2.4199	6.3417	2.7999	6.4681	1.3937	7.7278	2.4301	7.8266		8.3816	1.4046	5.9877	3.8838	6.2291	2.1682	8.4186	3.4143	8.5845	1.0855	9.4664	2.1614
C13	4.2185	4.9616	2.7965	6.3433	2.4210	7.2915	2.4275	6.9896	1.4004	8.6390	1.4046	8.3816		9.1211	3.4154	7.0880	3.4196	6.5406	2.1599	9.4252	2.1610	9.0096	1.0854	10.2018
C14	4.9616	4.2185	6.3433	2.7965	7.2915	2.4210	6.9896	2.4275	8.6390	1.4004	8.3816	1.4046	9.1211		7.0880	3.4154	6.5406	3.4196	9.4252	2.1599	9.0096	2.1610	10.2018	1.0854
H15	2.5518	3.8227	2.1416	4.7098	1.0843	6.0466	3.4066	4.6748	2.1727	7.1122	3.8838	5.9877	3.4154	7.0880		6.3731	4.2834	3.8518	2.5095	8.1187	4.9693	6.3134	4.3174	8.0824
H16	3.8227	2.5518	4.7098	2.1416	6.0466	1.0843	4.6748	3.4066	7.1122	2.1727	5.9877	3.8838	7.0880	3.4154	6.3731		3.8518	4.2834	8.1187	2.5095	6.3134	4.9693	8.0824	4.3174
H17	2.7420	2.4845	2.1501	3.8357	3.4087	4.3227	1.0831	4.9853	3.8931	5.7197	2.1682	6.2291	3.4196	6.5406	4.2834	3.8518		5.0745	4.9782	6.3243	2.5022	7.1316	4.3172	7.6088
H18	2.4845	2.7420	3.8357	2.1501	4.3227	3.4087	4.9853	1.0831	5.7197	3.8931	6.2291	2.1682	6.5406	3.4196	3.8518	4.2834	5.0745		6.3243	4.9782	7.1316	2.5022	7.6088	4.3172
H19	4.5467	5.6610	3.4091	6.8368	2.1550	8.0429	3.8954	7.0625	1.0851	9.2586	3.4143	8.4186	2.1599	9.4252	2.5095	8.1187	4.9782	6.3243		10.1885	4.3094	8.8078	2.4884	10.4579
H20	5.6610	4.5467	6.8368	3.4091	8.0429	2.1550	7.0625	3.8954	9.2586	1.0851	8.4186	3.4143	9.4252	2.1599	8.1187	2.5095	6.3243	4.9782	10.1885		8.8078	4.3094	10.4579	2.4884
H21	4.6476	4.8436	3.4049	6.2539	3.8854	6.8248	2.1504	7.2644	3.4121	8.2218	1.0855	8.5845	2.1610	9.0096	4.9693	6.3134	2.5022	7.1316	4.3094	8.8078		9.4069	2.4864	10.0856
H22	4.8436	4.6476	6.2539	3.4049	6.8248	3.8854	7.2644	2.1504	8.2218	3.4121	8.5845	1.0855	9.0096	2.1610	6.3134	4.9693	7.1316	2.5022	8.8078	4.3094	9.4069		10.0856	2.4864
H23	5.3037	6.0285	3.8819	7.4194	3.4048	8.3363	3.4084	8.0741	2.1587	9.6950	2.1614	9.4664	1.0854	10.2018	4.3174	8.0824	4.3172	7.6088	2.4884	10.4579	2.4864	10.0856		11.2833
H24	6.0285	5.3037	7.4194	3.8819	8.3363	3.4048	8.0741	3.4084	9.6950	2.1587	9.4664	2.1614	10.2018	1.0854	8.0824	4.3174	7.6088	4.3172	10.4579	2.4884	10.0856	2.4864	11.2833

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	115.764	N1	C3	C5	115.492
N1	C3	C7	124.312	N2	N1	C3	115.764
N2	C4	C6	115.492	N2	C4	C8	124.312
C3	C5	C9	120.018	C3	C5	H15	118.258
C3	C7	C11	119.511	C3	C7	H17	118.801
C4	C6	C10	120.018	C4	C6	H16	118.258
C4	C8	C12	119.511	C4	C8	H18	118.801
C5	C3	C7	120.196	C5	C9	C13	119.862
C5	C9	H19	119.980	C6	C4	C8	120.196
C6	C10	C14	119.862	C6	C10	H20	119.980
C7	C11	C13	120.338	C7	C11	H21	119.799
C8	C12	C14	120.338	C8	C12	H22	119.799
C9	C5	H15	121.724	C9	C13	C11	120.075
C9	C13	H23	120.013	C10	C6	H16	121.724
C10	C14	C12	120.075	C10	C14	H24	120.013
C11	C7	H17	121.688	C11	C13	H23	119.912
C12	C8	H18	121.688	C12	C14	H24	119.912
C13	C9	H19	120.158	C13	C11	H21	119.864
C14	C10	H20	120.158	C14	C12	H22	119.864

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.293
2	N	-0.293
3	C	0.148
4	C	0.148
5	C	-0.094
6	C	-0.094
7	C	-0.060
8	C	-0.060
9	C	-0.141
10	C	-0.141
11	C	-0.150
12	C	-0.150
13	C	-0.107
14	C	-0.107
15	H	0.142
16	H	0.142
17	H	0.159
18	H	0.159
19	H	0.132
20	H	0.132
21	H	0.133
22	H	0.133
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	-65.761	5.611	0.000
y	5.611	-68.594	0.000
z	0.000	0.000	-85.485

Traceless
	x	y	z
x	11.278	5.611	0.000
y	5.611	7.029	0.000
z	0.000	0.000	-18.307

Polar
3z²-r²	-36.615
x²-y²	2.833
xy	5.611
xz	0.000
yz	0.000

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

	x	y	z
x	33.779	11.119	0.000
y	11.119	29.726	0.000
z	0.000	0.000	5.997

<r²> (average value of r²) Å²

<r²>	1110.037
(<r²>)^1/2	33.317

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: B3LYP/6-31G

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/6-31G

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)