CCCBDB calculation results Page

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

Energy calculated at B2PLYP/6-31G

	hartrees
Energy at 0K	-571.780003
Energy at 298.15K	-571.791466
HF Energy	-571.345650
Nuclear repulsion energy	744.529484

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 B2PLYP/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3252	3252	0.00
2	A_g	3241	3241	0.00
3	A_g	3228	3228	0.00
4	A_g	3217	3217	0.00
5	A_g	3205	3205	0.00
6	A_g	1651	1651	0.00
7	A_g	1639	1639	0.00
8	A_g	1538	1538	0.00
9	A_g	1520	1520	0.00
10	A_g	1423	1423	0.00
11	A_g	1386	1386	0.00
12	A_g	1376	1376	0.00
13	A_g	1234	1234	0.00
14	A_g	1227	1227	0.00
15	A_g	1184	1184	0.00
16	A_g	1118	1118	0.00
17	A_g	1058	1058	0.00
18	A_g	1035	1035	0.00
19	A_g	934	934	0.00
20	A_g	699	699	0.00
21	A_g	645	645	0.00
22	A_g	307	307	0.00
23	A_g	221	221	0.00
24	A_u	985	985	0.35
25	A_u	976	976	0.11
26	A_u	942	942	8.79
27	A_u	869	869	0.00
28	A_u	788	788	117.51
29	A_u	693	693	48.53
30	A_u	556	556	9.85
31	A_u	421	421	0.02
32	A_u	310	310	1.08
33	A_u	64	64	1.53
34	A_u	30	30	0.05
35	B_g	985	985	0.00
36	B_g	976	976	0.00
37	B_g	940	940	0.00
38	B_g	870	870	0.00
39	B_g	774	774	0.00
40	B_g	681	681	0.00
41	B_g	490	490	0.00
42	B_g	424	424	0.00
43	B_g	262	262	0.00
44	B_g	113	113	0.00
45	B_u	3252	3252	13.65
46	B_u	3241	3241	40.18
47	B_u	3228	3228	58.62
48	B_u	3217	3217	26.46
49	B_u	3205	3205	1.29
50	B_u	1652	1652	2.57
51	B_u	1636	1636	5.86
52	B_u	1544	1544	14.21
53	B_u	1512	1512	14.23
54	B_u	1384	1384	8.59
55	B_u	1374	1374	3.08
56	B_u	1266	1266	17.51
57	B_u	1227	1227	0.50
58	B_u	1210	1210	48.68
59	B_u	1121	1121	10.96
60	B_u	1057	1057	15.58
61	B_u	1036	1036	1.24
62	B_u	842	842	0.12
63	B_u	650	650	0.48
64	B_u	558	558	5.59
65	B_u	534	534	25.28
66	B_u	85	85	1.92

Unscaled Zero Point Vibrational Energy (zpe) 42156.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 42156.1 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 B2PLYP/6-31G

A	B	C
0.09022	0.00958	0.00866

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

Geometric Data calculated at B2PLYP/6-31G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.001	0.643
N2	0.001	-0.643
C3	1.293	1.258
C4	-1.293	-1.258
C5	1.290	2.663
C6	-1.290	-2.663
C7	2.510	0.547
C8	-2.510	-0.547
C9	2.502	3.365
C10	-2.502	-3.365
C11	3.716	1.254
C12	-3.716	-1.254
C13	3.716	2.662
C14	-3.716	-2.662
H15	0.333	3.175
H16	-0.333	-3.175
H17	2.487	-0.536
H18	-2.487	0.536
H19	2.500	4.450
H20	-2.500	-4.450
H21	4.658	0.714
H22	-4.658	-0.714
H23	4.657	3.203
H24	-4.657	-3.203

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		1.2866	1.4322	2.2988	2.3961	3.5482	2.5128	2.7779	3.6968	4.7243	3.7667	4.1721	4.2295	4.9729	2.5534	3.8325	2.7527	2.4884	4.5542	5.6733	4.6591	4.8512	5.3148	6.0398
N2	1.2866		2.2988	1.4322	3.5482	2.3961	2.7779	2.5128	4.7243	3.6968	4.1721	3.7667	4.9729	4.2295	3.8325	2.5534	2.4884	2.7527	5.6733	4.5542	4.8512	4.6591	6.0398	5.3148
C3	1.4322	2.2988		3.6078	1.4049	4.6945	1.4093	4.2102	2.4289	5.9805	2.4230	5.6039	2.8004	6.3605	2.1441	4.7214	2.1544	3.8481	3.4126	6.8529	3.4083	6.2694	3.8860	7.4368
C4	2.2988	1.4322	3.6078		4.6945	1.4049	4.2102	1.4093	5.9805	2.4289	5.6039	2.4230	6.3605	2.8004	4.7214	2.1441	3.8481	2.1544	6.8529	3.4126	6.2694	3.4083	7.4368	3.8860
C5	2.3961	3.5482	1.4049	4.6945		5.9167	2.4424	4.9741	1.4008	7.1203	2.8059	6.3559	2.4268	7.3079	1.0848	6.0586	3.4153	4.3337	2.1585	8.0588	3.8914	6.8392	3.4107	8.3528
C6	3.5482	2.3961	4.6945	1.4049	5.9167		4.9741	2.4424	7.1203	1.4008	6.3559	2.8059	7.3079	2.4268	6.0586	1.0848	4.3337	3.4153	8.0588	2.1585	6.8392	3.8914	8.3528	3.4107
C7	2.5128	2.7779	1.4093	4.2102	2.4424	4.9741		5.1388	2.8175	6.3579	1.3977	6.4820	2.4341	7.0049	3.4124	4.6840	1.0836	4.9971	3.9026	7.0762	2.1540	7.2786	3.4150	8.0894
C8	2.7779	2.5128	4.2102	1.4093	4.9741	2.4424	5.1388		6.3579	2.8175	6.4820	1.3977	7.0049	2.4341	4.6840	3.4124	4.9971	1.0836	7.0762	3.9026	7.2786	2.1540	8.0894	3.4150
C9	3.6968	4.7243	2.4289	5.9805	1.4008	7.1203	2.8175	6.3579		8.3854	2.4352	7.7456	1.4034	8.6590	2.1766	7.1274	3.9008	5.7344	1.0851	9.2779	3.4169	8.2399	2.1615	9.7151
C10	4.7243	3.6968	5.9805	2.4289	7.1203	1.4008	6.3579	2.8175	8.3854		7.7456	2.4352	8.6590	1.4034	7.1274	2.1766	5.7344	3.9008	9.2779	1.0851	8.2399	3.4169	9.7151	2.1615
C11	3.7667	4.1721	2.4230	5.6039	2.8059	6.3559	1.3977	6.4820	2.4352	7.7456		7.8443	1.4076	8.4009	3.8902	6.0011	2.1718	6.2443	3.4194	8.4364	1.0856	8.6024	2.1643	9.4858
C12	4.1721	3.7667	5.6039	2.4230	6.3559	2.8059	6.4820	1.3977	7.7456	2.4352	7.8443		8.4009	1.4076	6.0011	3.8902	6.2443	2.1718	8.4364	3.4194	8.6024	1.0856	9.4858	2.1643
C13	4.2295	4.9729	2.8004	6.3605	2.4268	7.3079	2.4341	7.0049	1.4034	8.6590	1.4076	8.4009		9.1423	3.4217	7.1037	3.4261	6.5570	2.1626	9.4453	2.1633	9.0291	1.0855	10.2230
C14	4.9729	4.2295	6.3605	2.8004	7.3079	2.4268	7.0049	2.4341	8.6590	1.4034	8.4009	1.4076	9.1423		7.1037	3.4217	6.5570	3.4261	9.4453	2.1626	9.0291	2.1633	10.2230	1.0855
H15	2.5534	3.8325	2.1441	4.7214	1.0848	6.0586	3.4124	4.6840	2.1766	7.1274	3.8902	6.0011	3.4217	7.1037		6.3844	4.2904	3.8619	2.5139	8.1339	4.9758	6.3274	4.3239	8.0983
H16	3.8325	2.5534	4.7214	2.1441	6.0586	1.0848	4.6840	3.4124	7.1274	2.1766	6.0011	3.8902	7.1037	3.4217	6.3844		3.8619	4.2904	8.1339	2.5139	6.3274	4.9758	8.0983	4.3239
H17	2.7527	2.4884	2.1544	3.8481	3.4153	4.3337	1.0836	4.9971	3.9008	5.7344	2.1718	6.2443	3.4261	6.5570	4.2904	3.8619		5.0875	4.9859	6.3389	2.5056	7.1469	4.3236	7.6253
H18	2.4884	2.7527	3.8481	2.1544	4.3337	3.4153	4.9971	1.0836	5.7344	3.9008	6.2443	2.1718	6.5570	3.4261	3.8619	4.2904	5.0875		6.3389	4.9859	7.1469	2.5056	7.6253	4.3236
H19	4.5542	5.6733	3.4126	6.8529	2.1585	8.0588	3.9026	7.0762	1.0851	9.2779	3.4194	8.4364	2.1626	9.4453	2.5139	8.1339	4.9859	6.3389		10.2078	4.3143	8.8261	2.4915	10.4781
H20	5.6733	4.5542	6.8529	3.4126	8.0588	2.1585	7.0762	3.9026	9.2779	1.0851	8.4364	3.4194	9.4453	2.1626	8.1339	2.5139	6.3389	4.9859	10.2078		8.8261	4.3143	10.4781	2.4915
H21	4.6591	4.8512	3.4083	6.2694	3.8914	6.8392	2.1540	7.2786	3.4169	8.2399	1.0856	8.6024	2.1633	9.0291	4.9758	6.3274	2.5056	7.1469	4.3143	8.8261		9.4249	2.4891	10.1053
H22	4.8512	4.6591	6.2694	3.4083	6.8392	3.8914	7.2786	2.1540	8.2399	3.4169	8.6024	1.0856	9.0291	2.1633	6.3274	4.9758	7.1469	2.5056	8.8261	4.3143	9.4249		10.1053	2.4891
H23	5.3148	6.0398	3.8860	7.4368	3.4107	8.3528	3.4150	8.0894	2.1615	9.7151	2.1643	9.4858	1.0855	10.2230	4.3239	8.0983	4.3236	7.6253	2.4915	10.4781	2.4891	10.1053		11.3047
H24	6.0398	5.3148	7.4368	3.8860	8.3528	3.4107	8.0894	3.4150	9.7151	2.1615	9.4858	2.1643	10.2230	1.0855	8.0983	4.3239	7.6253	4.3236	10.4781	2.4915	10.1053	2.4891	11.3047

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	115.347	N1	C3	C5	115.243
N1	C3	C7	124.334	N2	N1	C3	115.347
N2	C4	C6	115.243	N2	C4	C8	124.334
C3	C5	C9	119.928	C3	C5	H15	118.331
C3	C7	C11	119.352	C3	C7	H17	119.009
C4	C6	C10	119.928	C4	C6	H16	118.331
C4	C8	C12	119.352	C4	C8	H18	119.009
C5	C3	C7	120.423	C5	C9	C13	119.859
C5	C9	H19	119.989	C6	C4	C8	120.423
C6	C10	C14	119.859	C6	C10	H20	119.989
C7	C11	C13	120.379	C7	C11	H21	119.793
C8	C12	C14	120.379	C8	C12	H22	119.793
C9	C5	H15	121.741	C9	C13	C11	120.059
C9	C13	H23	120.017	C10	C6	H16	121.741
C10	C14	C12	120.059	C10	C14	H24	120.017
C11	C7	H17	121.639	C11	C13	H23	119.924
C12	C8	H18	121.639	C12	C14	H24	119.924
C13	C9	H19	120.152	C13	C11	H21	119.828
C14	C10	H20	120.152	C14	C12	H22	119.828

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G Charges (e)

Number	Element	Mulliken
1	N	-0.292
2	N	-0.292
3	C	0.140
4	C	0.140
5	C	-0.108
6	C	-0.108
7	C	-0.074
8	C	-0.074
9	C	-0.154
10	C	-0.154
11	C	-0.162
12	C	-0.162
13	C	-0.122
14	C	-0.122
15	H	0.158
16	H	0.158
17	H	0.176
18	H	0.176
19	H	0.147
20	H	0.147
21	H	0.147
22	H	0.147
23	H	0.145
24	H	0.145

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	-66.778	5.518	0.000
y	5.518	-69.487	0.000
z	0.000	0.000	-86.427

Traceless
	x	y	z
x	11.179	5.518	0.000
y	5.518	7.115	0.000
z	0.000	0.000	-18.295

Polar
3z²-r²	-36.589
x²-y²	2.709
xy	5.518
xz	0.000
yz	0.000

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

	x	y	z
x	32.201	9.937	0.000
y	9.937	28.682	0.000
z	0.000	0.000	5.950

<r²> (average value of r²) Å²

<r²>	1115.471
(<r²>)^1/2	33.399

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: B2PLYP/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: B2PLYP/6-31G

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)