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	-572.762019
Energy at 298.15K	-572.773395
HF Energy	-572.762019
Nuclear repulsion energy	749.230705

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	3235	3106	0.00
2	A_g	3217	3089	0.00
3	A_g	3207	3079	0.00
4	A_g	3195	3069	0.00
5	A_g	3185	3059	0.00
6	A_g	1660	1594	0.00
7	A_g	1645	1580	0.00
8	A_g	1561	1499	0.00
9	A_g	1522	1461	0.00
10	A_g	1492	1433	0.00
11	A_g	1371	1316	0.00
12	A_g	1351	1297	0.00
13	A_g	1216	1168	0.00
14	A_g	1192	1144	0.00
15	A_g	1172	1125	0.00
16	A_g	1105	1061	0.00
17	A_g	1049	1007	0.00
18	A_g	1018	978	0.00
19	A_g	940	903	0.00
20	A_g	684	657	0.00
21	A_g	627	602	0.00
22	A_g	307	295	0.00
23	A_g	224	215	0.00
24	A_u	1007	967	1.05
25	A_u	985	946	0.04
26	A_u	953	915	7.84
27	A_u	864	830	0.01
28	A_u	800	769	56.59
29	A_u	706	678	55.73
30	A_u	561	539	7.08
31	A_u	420	403	0.02
32	A_u	309	297	0.75
33	A_u	64	62	1.20
34	A_u	26	25	0.05
35	B_g	1006	966	0.00
36	B_g	985	946	0.00
37	B_g	948	911	0.00
38	B_g	865	831	0.00
39	B_g	781	750	0.00
40	B_g	699	671	0.00
41	B_g	492	473	0.00
42	B_g	423	406	0.00
43	B_g	259	249	0.00
44	B_g	108	103	0.00
45	B_u	3235	3106	8.84
46	B_u	3217	3089	37.75
47	B_u	3206	3079	63.05
48	B_u	3195	3069	28.22
49	B_u	3185	3058	2.63
50	B_u	1657	1591	3.56
51	B_u	1640	1575	4.75
52	B_u	1535	1474	10.08
53	B_u	1500	1441	11.65
54	B_u	1369	1314	7.96
55	B_u	1343	1290	2.44
56	B_u	1262	1212	22.65
57	B_u	1191	1144	0.12
58	B_u	1185	1138	35.05
59	B_u	1109	1065	10.89
60	B_u	1049	1007	9.65
61	B_u	1018	977	3.38
62	B_u	840	806	0.60
63	B_u	633	608	0.56
64	B_u	547	525	6.83
65	B_u	531	510	25.19
66	B_u	87	83	1.81

Unscaled Zero Point Vibrational Energy (zpe) 41983.7 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 40317.0 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 B3LYP/6-31G*

A	B	C
0.09112	0.00973	0.00879

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	-0.004	0.630
N2	0.004	-0.630
C3	1.281	1.233
C4	-1.281	-1.233
C5	1.288	2.634
C6	-1.288	-2.634
C7	2.496	0.527
C8	-2.496	-0.527
C9	2.496	3.330
C10	-2.496	-3.330
C11	3.697	1.226
C12	-3.697	-1.226
C13	3.702	2.627
C14	-3.702	-2.627
H15	0.334	3.154
H16	-0.334	-3.154
H17	2.470	-0.557
H18	-2.470	0.557
H19	2.497	4.416
H20	-2.497	-4.416
H21	4.638	0.682
H22	-4.638	-0.682
H23	4.646	3.166
H24	-4.646	-3.166

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		1.2605	1.4190	2.2589	2.3842	3.5080	2.5021	2.7477	3.6792	4.6790	3.7484	4.1334	4.2096	4.9282	2.5461	3.7985	2.7442	2.4674	4.5374	5.6288	4.6420	4.8163	5.2961	5.9965
N2	1.2605		2.2589	1.4190	3.5080	2.3842	2.7477	2.5021	4.6790	3.6792	4.1334	3.7484	4.9282	4.2096	3.7985	2.5461	2.4674	2.7442	5.6288	4.5374	4.8163	4.6420	5.9965	5.2961
C3	1.4190	2.2589		3.5558	1.4012	4.6426	1.4056	4.1667	2.4234	5.9232	2.4161	5.5521	2.7938	6.3032	2.1413	4.6747	2.1493	3.8114	3.4077	6.7961	3.4020	6.2209	3.8806	7.3808
C4	2.2589	1.4190	3.5558		4.6426	1.4012	4.1667	1.4056	5.9232	2.4234	5.5521	2.4161	6.3032	2.7938	4.6747	2.1413	3.8114	2.1493	6.7961	3.4077	6.2209	3.4020	7.3808	3.8806
C5	2.3842	3.5080	1.4012	4.6426		5.8644	2.4294	4.9305	1.3940	7.0631	2.7904	6.3048	2.4142	7.2513	1.0859	6.0111	3.4035	4.2938	2.1535	8.0022	3.8773	6.7907	3.3998	8.2976
C6	3.5080	2.3842	4.6426	1.4012	5.8644		4.9305	2.4294	7.0631	1.3940	6.3048	2.7904	7.2513	2.4142	6.0111	1.0859	4.2938	3.4035	8.0022	2.1535	6.7907	3.8773	8.2976	3.3998
C7	2.5021	2.7477	1.4056	4.1667	2.4294	4.9305		5.1021	2.8032	6.3082	1.3897	6.4363	2.4221	6.9543	3.4022	4.6429	1.0842	4.9663	3.8897	7.0259	2.1475	7.2357	3.4039	8.0400
C8	2.7477	2.5021	4.1667	1.4056	4.9305	2.4294	5.1021		6.3082	2.8032	6.4363	1.3897	6.9543	2.4221	4.6429	3.4022	4.9663	1.0842	7.0259	3.8897	7.2357	2.1475	8.0400	3.4039
C9	3.6792	4.6790	2.4234	5.9232	1.3940	7.0631	2.8032	6.3082		8.3229	2.4224	7.6882	1.3958	8.5965	2.1688	7.0745	3.8872	5.6876	1.0865	9.2158	3.4056	8.1846	2.1562	9.6540
C10	4.6790	3.6792	5.9232	2.4234	7.0631	1.3940	6.3082	2.8032	8.3229		7.6882	2.4224	8.5965	1.3958	7.0745	2.1688	5.6876	3.8872	9.2158	1.0865	8.1846	3.4056	9.6540	2.1562
C11	3.7484	4.1334	2.4161	5.5521	2.7904	6.3048	1.3897	6.4363	2.4224	7.6882		7.7899	1.4010	8.3422	3.8760	5.9527	2.1646	6.2032	3.4085	8.3786	1.0869	8.5505	2.1593	9.4282
C12	4.1334	3.7484	5.5521	2.4161	6.3048	2.7904	6.4363	1.3897	7.6882	2.4224	7.7899		8.3422	1.4010	5.9527	3.8760	6.2032	2.1646	8.3786	3.4085	8.5505	1.0869	9.4282	2.1593
C13	4.2096	4.9282	2.7938	6.3032	2.4142	7.2513	2.4221	6.9543	1.3958	8.5965	1.4010	8.3422		9.0789	3.4086	7.0506	3.4144	6.5100	2.1572	9.3828	2.1585	8.9725	1.0868	10.1610
C14	4.9282	4.2096	6.3032	2.7938	7.2513	2.4142	6.9543	2.4221	8.5965	1.3958	8.3422	1.4010	9.0789		7.0506	3.4086	6.5100	3.4144	9.3828	2.1572	8.9725	2.1585	10.1610	1.0868
H15	2.5461	3.7985	2.1413	4.6747	1.0859	6.0111	3.4022	4.6429	2.1688	7.0745	3.8760	5.9527	3.4086	7.0506		6.3429	4.2818	3.8219	2.5041	8.0822	4.9629	6.2799	4.3116	8.0461
H16	3.7985	2.5461	4.6747	2.1413	6.0111	1.0859	4.6429	3.4022	7.0745	2.1688	5.9527	3.8760	7.0506	3.4086	6.3429		3.8219	4.2818	8.0822	2.5041	6.2799	4.9629	8.0461	4.3116
H17	2.7442	2.4674	2.1493	3.8114	3.4035	4.2938	1.0842	4.9663	3.8872	5.6876	2.1646	6.2032	3.4144	6.5100	4.2818	3.8219		5.0644	4.9737	6.2900	2.4971	7.1092	4.3122	7.5791
H18	2.4674	2.7442	3.8114	2.1493	4.2938	3.4035	4.9663	1.0842	5.6876	3.8872	6.2032	2.1646	6.5100	3.4144	3.8219	4.2818	5.0644		6.2900	4.9737	7.1092	2.4971	7.5791	4.3122
H19	4.5374	5.6288	3.4077	6.7961	2.1535	8.0022	3.8897	7.0259	1.0865	9.2158	3.4085	8.3786	2.1572	9.3828	2.5041	8.0822	4.9737	6.2900		10.1466	4.3044	8.7693	2.4864	10.4167
H20	5.6288	4.5374	6.7961	3.4077	8.0022	2.1535	7.0259	3.8897	9.2158	1.0865	8.3786	3.4085	9.3828	2.1572	8.0822	2.5041	6.2900	4.9737	10.1466		8.7693	4.3044	10.4167	2.4864
H21	4.6420	4.8163	3.4020	6.2209	3.8773	6.7907	2.1475	7.2357	3.4056	8.1846	1.0869	8.5505	2.1585	8.9725	4.9629	6.2799	2.4971	7.1092	4.3044	8.7693		9.3756	2.4837	10.0496
H22	4.8163	4.6420	6.2209	3.4020	6.7907	3.8773	7.2357	2.1475	8.1846	3.4056	8.5505	1.0869	8.9725	2.1585	6.2799	4.9629	7.1092	2.4971	8.7693	4.3044	9.3756		10.0496	2.4837
H23	5.2961	5.9965	3.8806	7.3808	3.3998	8.2976	3.4039	8.0400	2.1562	9.6540	2.1593	9.4282	1.0868	10.1610	4.3116	8.0461	4.3122	7.5791	2.4864	10.4167	2.4837	10.0496		11.2439
H24	5.9965	5.2961	7.3808	3.8806	8.2976	3.3998	8.0400	3.4039	9.6540	2.1562	9.4282	2.1593	10.1610	1.0868	8.0461	4.3116	7.5791	4.3122	10.4167	2.4864	10.0496	2.4837	11.2439

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	114.789	N1	C3	C5	115.423
N1	C3	C7	124.695	N2	N1	C3	114.789
N2	C4	C6	115.423	N2	C4	C8	124.695
C3	C5	C9	120.219	C3	C5	H15	118.298
C3	C7	C11	119.611	C3	C7	H17	118.797
C4	C6	C10	120.219	C4	C6	H16	118.298
C4	C8	C12	119.611	C4	C8	H18	118.797
C5	C3	C7	119.882	C5	C9	C13	119.841
C5	C9	H19	119.982	C6	C4	C8	119.882
C6	C10	C14	119.841	C6	C10	H20	119.982
C7	C11	C13	120.428	C7	C11	H21	119.746
C8	C12	C14	120.428	C8	C12	H22	119.746
C9	C5	H15	121.484	C9	C13	C11	120.020
C9	C13	H23	120.061	C10	C6	H16	121.484
C10	C14	C12	120.020	C10	C14	H24	120.061
C11	C7	H17	121.593	C11	C13	H23	119.919
C12	C8	H18	121.593	C12	C14	H24	119.919
C13	C9	H19	120.177	C13	C11	H21	119.826
C14	C10	H20	120.177	C14	C12	H22	119.826

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.306
2	N	-0.306
3	C	0.268
4	C	0.268
5	C	-0.140
6	C	-0.140
7	C	-0.123
8	C	-0.123
9	C	-0.139
10	C	-0.139
11	C	-0.146
12	C	-0.146
13	C	-0.118
14	C	-0.118
15	H	0.142
16	H	0.142
17	H	0.156
18	H	0.156
19	H	0.135
20	H	0.135
21	H	0.136
22	H	0.136
23	H	0.135
24	H	0.135

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	-65.864	5.003	0.000
y	5.003	-68.450	0.000
z	0.000	0.000	-84.739

Traceless
	x	y	z
x	10.730	5.003	0.000
y	5.003	6.852	0.000
z	0.000	0.000	-17.582

Polar
3z²-r²	-35.164
x²-y²	2.585
xy	5.003
xz	0.000
yz	0.000

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

	x	y	z
x	34.175	11.076	0.000
y	11.076	29.735	0.000
z	0.000	0.000	6.658

<r²> (average value of r²) Å²

<r²>	1099.089
(<r²>)^1/2	33.153

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)