CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/cc-pVTZ

	hartrees
Energy at 0K	-572.231692
Energy at 298.15K	-572.242781
HF Energy	-572.231692
Nuclear repulsion energy	748.482107

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 PBEPBEultrafine/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3135	3113	0.00
2	A_g	3125	3103	0.00
3	A_g	3115	3094	0.00
4	A_g	3105	3084	0.00
5	A_g	3095	3074	0.00
6	A_g	1596	1585	0.00
7	A_g	1580	1570	0.00
8	A_g	1481	1471	0.00
9	A_g	1454	1444	0.00
10	A_g	1418	1408	0.00
11	A_g	1357	1347	0.00
12	A_g	1294	1285	0.00
13	A_g	1174	1165	0.00
14	A_g	1146	1138	0.00
15	A_g	1122	1114	0.00
16	A_g	1066	1058	0.00
17	A_g	1016	1009	0.00
18	A_g	991	984	0.00
19	A_g	912	905	0.00
20	A_g	663	658	0.00
21	A_g	604	600	0.00
22	A_g	299	297	0.00
23	A_g	218	216	0.00
24	A_u	977	970	0.41
25	A_u	959	953	0.00
26	A_u	926	919	7.24
27	A_u	830	824	0.03
28	A_u	779	773	49.41
29	A_u	684	680	77.19
30	A_u	541	537	13.75
31	A_u	402	399	0.00
32	A_u	295	293	0.62
33	A_u	60	60	1.36
34	A_u	18	18	0.06
35	B_g	976	970	0.00
36	B_g	960	954	0.00
37	B_g	920	913	0.00
38	B_g	831	826	0.00
39	B_g	758	753	0.00
40	B_g	681	676	0.00
41	B_g	470	467	0.00
42	B_g	405	402	0.00
43	B_g	238	236	0.00
44	B_g	95	94	0.00
45	B_u	3134	3113	13.78
46	B_u	3125	3103	40.10
47	B_u	3115	3094	31.70
48	B_u	3105	3084	17.37
49	B_u	3095	3074	4.42
50	B_u	1593	1582	5.91
51	B_u	1576	1566	3.82
52	B_u	1469	1459	9.53
53	B_u	1442	1432	13.15
54	B_u	1354	1344	6.50
55	B_u	1290	1281	1.73
56	B_u	1221	1213	20.15
57	B_u	1146	1138	0.31
58	B_u	1136	1128	32.02
59	B_u	1070	1063	15.46
60	B_u	1016	1009	13.65
61	B_u	990	984	3.48
62	B_u	817	812	0.52
63	B_u	611	607	0.66
64	B_u	530	526	6.29
65	B_u	514	510	23.18
66	B_u	85	85	1.91

Unscaled Zero Point Vibrational Energy (zpe) 40601.7 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 40321.6 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 PBEPBEultrafine/cc-pVTZ

A	B	C
0.09094	0.00972	0.00878

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

Geometric Data calculated at PBEPBEultrafine/cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.004	0.632
N2	0.004	-0.632
C3	1.280	1.235
C4	-1.280	-1.235
C5	1.289	2.638
C6	-1.289	-2.638
C7	2.497	0.528
C8	-2.497	-0.528
C9	2.497	3.333
C10	-2.497	-3.333
C11	3.698	1.228
C12	-3.698	-1.228
C13	3.704	2.630
C14	-3.704	-2.630
H15	0.331	3.160
H16	-0.331	-3.160
H17	2.470	-0.560
H18	-2.470	0.560
H19	2.500	4.424
H20	-2.500	-4.424
H21	4.643	0.683
H22	-4.643	-0.683
H23	4.652	3.170
H24	-4.652	-3.170

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		1.2649	1.4181	2.2618	2.3863	3.5142	2.5033	2.7507	3.6810	4.6845	3.7496	4.1366	4.2116	4.9331	2.5494	3.8063	2.7463	2.4673	4.5433	5.6388	4.6475	4.8226	5.3023	6.0055
N2	1.2649		2.2618	1.4181	3.5142	2.3863	2.7507	2.5033	4.6845	3.6810	4.1366	3.7496	4.9331	4.2116	3.8063	2.5494	2.4673	2.7463	5.6388	4.5433	4.8226	4.6475	6.0055	5.3023
C3	1.4181	2.2618		3.5571	1.4036	4.6476	1.4074	4.1688	2.4259	5.9275	2.4182	5.5542	2.7968	6.3070	2.1463	4.6806	2.1537	3.8103	3.4143	6.8049	3.4084	6.2262	3.8877	7.3886
C4	2.2618	1.4181	3.5571		4.6476	1.4036	4.1688	1.4074	5.9275	2.4259	5.5542	2.4182	6.3070	2.7968	4.6806	2.1463	3.8103	2.1537	6.8049	3.4143	6.2262	3.4084	7.3886	3.8877
C5	2.3863	3.5142	1.4036	4.6476		5.8726	2.4315	4.9361	1.3941	7.0707	2.7918	6.3103	2.4152	7.2584	1.0906	6.0201	3.4098	4.2950	2.1574	8.0142	3.8830	6.7987	3.4047	8.3085
C6	3.5142	2.3863	4.6476	1.4036	5.8726		4.9361	2.4315	7.0707	1.3941	6.3103	2.7918	7.2584	2.4152	6.0201	1.0906	4.2950	3.4098	8.0142	2.1574	6.7987	3.8830	8.3085	3.4047
C7	2.5033	2.7507	1.4074	4.1688	2.4315	4.9361		5.1055	2.8046	6.3136	1.3897	6.4399	2.4232	6.9595	3.4084	4.6480	1.0892	4.9676	3.8953	7.0354	2.1516	7.2429	3.4089	8.0494
C8	2.7507	2.5033	4.1688	1.4074	4.9361	2.4315	5.1055		6.3136	2.8046	6.4399	1.3897	6.9595	2.4232	4.6480	3.4084	4.9676	1.0892	7.0354	3.8953	7.2429	2.1516	8.0494	3.4089
C9	3.6810	4.6845	2.4259	5.9275	1.3941	7.0707	2.8046	6.3136		8.3299	2.4235	7.6936	1.3966	8.6033	2.1734	7.0822	3.8936	5.6889	1.0907	9.2273	3.4103	8.1927	2.1604	9.6647
C10	4.6845	3.6810	5.9275	2.4259	7.0707	1.3941	6.3136	2.8046	8.3299		7.6936	2.4235	8.6033	1.3966	7.0822	2.1734	5.6889	3.8936	9.2273	1.0907	8.1927	3.4103	9.6647	2.1604
C11	3.7496	4.1366	2.4182	5.5542	2.7918	6.3103	1.3897	6.4399	2.4235	7.6936		7.7937	1.4019	8.3474	3.8820	5.9572	2.1696	6.2043	3.4131	8.3880	1.0912	8.5578	2.1638	9.4376
C12	4.1366	3.7496	5.5542	2.4182	6.3103	2.7918	6.4399	1.3897	7.6936	2.4235	7.7937		8.3474	1.4019	5.9572	3.8820	6.2043	2.1696	8.3880	3.4131	8.5578	1.0912	9.4376	2.1638
C13	4.2116	4.9331	2.7968	6.3070	2.4152	7.2584	2.4232	6.9595	1.3966	8.6033	1.4019	8.3474		9.0855	3.4144	7.0571	3.4206	6.5117	2.1606	9.3938	2.1619	8.9809	1.0909	10.1717
C14	4.9331	4.2116	6.3070	2.7968	7.2584	2.4152	6.9595	2.4232	8.6033	1.3966	8.3474	1.4019	9.0855		7.0571	3.4144	6.5117	3.4206	9.3938	2.1606	8.9809	2.1619	10.1717	1.0909
H15	2.5494	3.8063	2.1463	4.6806	1.0906	6.0201	3.4084	4.6480	2.1734	7.0822	3.8820	5.9572	3.4144	7.0571		6.3541	4.2912	3.8214	2.5102	8.0947	4.9733	6.2858	4.3207	8.0560
H16	3.8063	2.5494	4.6806	2.1463	6.0201	1.0906	4.6480	3.4084	7.0822	2.1734	5.9572	3.8820	7.0571	3.4144	6.3541		3.8214	4.2912	8.0947	2.5102	6.2858	4.9733	8.0560	4.3207
H17	2.7463	2.4673	2.1537	3.8103	3.4098	4.2950	1.0892	4.9676	3.8936	5.6889	2.1696	6.2043	3.4206	6.5117	4.2912	3.8214		5.0656	4.9842	6.2949	2.5039	7.1146	4.3219	7.5850
H18	2.4673	2.7463	3.8103	2.1537	4.2950	3.4098	4.9676	1.0892	5.6889	3.8936	6.2043	2.1696	6.5117	3.4206	3.8214	4.2912	5.0656		6.2949	4.9842	7.1146	2.5039	7.5850	4.3219
H19	4.5433	5.6388	3.4143	6.8049	2.1574	8.0142	3.8953	7.0354	1.0907	9.2273	3.4131	8.3880	2.1606	9.3938	2.5102	8.0947	4.9842	6.2949		10.1625	4.3117	8.7808	2.4903	10.4315
H20	5.6388	4.5433	6.8049	3.4143	8.0142	2.1574	7.0354	3.8953	9.2273	1.0907	8.3880	3.4131	9.3938	2.1606	8.0947	2.5102	6.2949	4.9842	10.1625		8.7808	4.3117	10.4315	2.4903
H21	4.6475	4.8226	3.4084	6.2262	3.8830	6.7987	2.1516	7.2429	3.4103	8.1927	1.0912	8.5578	2.1619	8.9809	4.9733	6.2858	2.5039	7.1146	4.3117	8.7808		9.3868	2.4877	10.0622
H22	4.8226	4.6475	6.2262	3.4084	6.7987	3.8830	7.2429	2.1516	8.1927	3.4103	8.5578	1.0912	8.9809	2.1619	6.2858	4.9733	7.1146	2.5039	8.7808	4.3117	9.3868		10.0622	2.4877
H23	5.3023	6.0055	3.8877	7.3886	3.4047	8.3085	3.4089	8.0494	2.1604	9.6647	2.1638	9.4376	1.0909	10.1717	4.3207	8.0560	4.3219	7.5850	2.4903	10.4315	2.4877	10.0622		11.2588
H24	6.0055	5.3023	7.3886	3.8877	8.3085	3.4047	8.0494	3.4089	9.6647	2.1604	9.4376	2.1638	10.1717	1.0909	8.0560	4.3207	7.5850	4.3219	10.4315	2.4903	10.0622	2.4877	11.2588

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	114.797	N1	C3	C5	115.492
N1	C3	C7	124.744	N2	N1	C3	114.797
N2	C4	C6	115.492	N2	C4	C8	124.744
C3	C5	C9	120.251	C3	C5	H15	118.206
C3	C7	C11	119.655	C3	C7	H17	118.678
C4	C6	C10	120.251	C4	C6	H16	118.206
C4	C8	C12	119.655	C4	C8	H18	118.678
C5	C3	C7	119.764	C5	C9	C13	119.873
C5	C9	H19	120.017	C6	C4	C8	119.764
C6	C10	C14	119.873	C6	C10	H20	120.017
C7	C11	C13	120.460	C7	C11	H21	119.796
C8	C12	C14	120.460	C8	C12	H22	119.796
C9	C5	H15	121.542	C9	C13	C11	119.996
C9	C13	H23	120.069	C10	C6	H16	121.542
C10	C14	C12	119.996	C10	C14	H24	120.069
C11	C7	H17	121.667	C11	C13	H23	119.935
C12	C8	H18	121.667	C12	C14	H24	119.935
C13	C9	H19	120.110	C13	C11	H21	119.744
C14	C10	H20	120.110	C14	C12	H22	119.744

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	N	-0.096
2	N	-0.096
3	C	0.088
4	C	0.088
5	C	-0.087
6	C	-0.087
7	C	-0.108
8	C	-0.108
9	C	-0.104
10	C	-0.104
11	C	-0.099
12	C	-0.099
13	C	-0.087
14	C	-0.087
15	H	0.094
16	H	0.094
17	H	0.088
18	H	0.088
19	H	0.103
20	H	0.103
21	H	0.105
22	H	0.105
23	H	0.103
24	H	0.103

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	-67.086	5.198	0.000
y	5.198	-69.711	0.000
z	0.000	0.000	-86.372

Traceless
	x	y	z
x	10.955	5.198	0.000
y	5.198	7.018	0.000
z	0.000	0.000	-17.974

Polar
3z²-r²	-35.947
x²-y²	2.625
xy	5.198
xz	0.000
yz	0.000

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

	x	y	z
x	39.018	12.773	0.000
y	12.773	33.334	0.000
z	0.000	0.000	10.295

<r²> (average value of r²) Å²

<r²>	1101.803
(<r²>)^1/2	33.193

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: PBEPBEultrafine/cc-pVTZ

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: PBEPBEultrafine/cc-pVTZ

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)