CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/6-31G**

	hartrees
Energy at 0K	-572.088001
Energy at 298.15K	-572.099460
HF Energy	-572.088001
Nuclear repulsion energy	751.917972

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 PBE1PBE/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3255	3103	0.00
2	A_g	3244	3092	0.00
3	A_g	3234	3082	0.00
4	A_g	3224	3072	0.00
5	A_g	3213	3062	0.00
6	A_g	1689	1610	0.00
7	A_g	1673	1594	0.00
8	A_g	1603	1528	0.00
9	A_g	1532	1460	0.00
10	A_g	1508	1437	0.00
11	A_g	1402	1337	0.00
12	A_g	1349	1286	0.00
13	A_g	1232	1174	0.00
14	A_g	1193	1137	0.00
15	A_g	1183	1128	0.00
16	A_g	1110	1058	0.00
17	A_g	1059	1009	0.00
18	A_g	1023	975	0.00
19	A_g	950	906	0.00
20	A_g	685	653	0.00
21	A_g	625	595	0.00
22	A_g	309	294	0.00
23	A_g	225	214	0.00
24	A_u	1014	966	1.03
25	A_u	993	946	0.04
26	A_u	959	914	9.62
27	A_u	868	827	0.00
28	A_u	804	766	65.68
29	A_u	709	675	69.64
30	A_u	563	537	10.27
31	A_u	419	399	0.02
32	A_u	310	296	0.69
33	A_u	65	62	1.33
34	A_u	26	25	0.04
35	B_g	1013	966	0.00
36	B_g	993	947	0.00
37	B_g	954	909	0.00
38	B_g	869	828	0.00
39	B_g	783	747	0.00
40	B_g	702	669	0.00
41	B_g	491	468	0.00
42	B_g	422	402	0.00
43	B_g	260	248	0.00
44	B_g	106	101	0.00
45	B_u	3255	3103	9.69
46	B_u	3244	3091	33.36
47	B_u	3234	3082	40.68
48	B_u	3224	3072	19.39
49	B_u	3213	3062	2.29
50	B_u	1684	1605	3.07
51	B_u	1666	1588	5.00
52	B_u	1544	1472	11.64
53	B_u	1508	1437	14.23
54	B_u	1399	1333	8.71
55	B_u	1342	1279	1.48
56	B_u	1287	1227	29.20
57	B_u	1193	1137	0.18
58	B_u	1187	1131	29.92
59	B_u	1114	1062	14.28
60	B_u	1059	1009	11.97
61	B_u	1022	974	3.66
62	B_u	850	810	0.65
63	B_u	632	602	0.74
64	B_u	546	521	5.10
65	B_u	534	509	25.96
66	B_u	84	80	1.80

Unscaled Zero Point Vibrational Energy (zpe) 42327.8 cm^-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 40342.7 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 PBE1PBE/6-31G**

A	B	C
0.09156	0.00982	0.00887

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

Geometric Data calculated at PBE1PBE/6-31G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.006	0.627
N2	0.006	-0.627
C3	1.273	1.227
C4	-1.273	-1.227
C5	1.279	2.623
C6	-1.279	-2.623
C7	2.483	0.521
C8	-2.483	-0.521
C9	2.483	3.318
C10	-2.483	-3.318
C11	3.681	1.219
C12	-3.681	-1.219
C13	3.686	2.616
C14	-3.686	-2.616
H15	0.323	3.140
H16	-0.323	-3.140
H17	2.455	-0.564
H18	-2.455	0.564
H19	2.485	4.404
H20	-2.485	-4.404
H21	4.623	0.675
H22	-4.623	-0.675
H23	4.630	3.155
H24	-4.630	-3.155

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		1.2531	1.4124	2.2448	2.3744	3.4903	2.4915	2.7305	3.6658	4.6577	3.7344	4.1127	4.1937	4.9048	2.5351	3.7800	2.7331	2.4496	4.5246	5.6081	4.6287	4.7968	5.2801	5.9731
N2	1.2531		2.2448	1.4124	3.4903	2.3744	2.7305	2.4915	4.6577	3.6658	4.1127	3.7344	4.9048	4.1937	3.7800	2.5351	2.4496	2.7331	5.6081	4.5246	4.7968	4.6287	5.9731	5.2801
C3	1.4124	2.2448		3.5352	1.3968	4.6187	1.4013	4.1429	2.4162	5.8956	2.4086	5.5247	2.7845	6.2733	2.1361	4.6493	2.1451	3.7859	3.4007	6.7692	3.3949	6.1945	3.8713	7.3509
C4	2.2448	1.4124	3.5352		4.6187	1.3968	4.1429	1.4013	5.8956	2.4162	5.5247	2.4086	6.2733	2.7845	4.6493	2.1361	3.7859	2.1451	6.7692	3.4007	6.1945	3.3949	7.3509	3.8713
C5	2.3744	3.4903	1.3968	4.6187		5.8369	2.4232	4.9032	1.3904	7.0320	2.7831	6.2740	2.4072	7.2180	1.0861	5.9821	3.3970	4.2639	2.1506	7.9717	3.8700	6.7607	3.3928	8.2642
C6	3.4903	2.3744	4.6187	1.3968	5.8369		4.9032	2.4232	7.0320	1.3904	6.2740	2.7831	7.2180	2.4072	5.9821	1.0861	4.2639	3.3970	7.9717	2.1506	6.7607	3.8700	8.2642	3.3928
C7	2.4915	2.7305	1.4013	4.1429	2.4232	4.9032		5.0750	2.7966	6.2773	1.3862	6.4055	2.4156	6.9211	3.3950	4.6132	1.0849	4.9382	3.8830	6.9956	2.1447	7.2060	3.3976	8.0067
C8	2.7305	2.4915	4.1429	1.4013	4.9032	2.4232	5.0750		6.2773	2.7966	6.4055	1.3862	6.9211	2.4156	4.6132	3.3950	4.9382	1.0849	6.9956	3.8830	7.2060	2.1447	8.0067	3.3976
C9	3.6658	4.6577	2.4162	5.8956	1.3904	7.0320	2.7966	6.2773		8.2882	2.4167	7.6539	1.3921	8.5597	2.1673	7.0413	3.8812	5.6541	1.0864	9.1818	3.3997	8.1510	2.1524	9.6171
C10	4.6577	3.6658	5.8956	2.4162	7.0320	1.3904	6.2773	2.7966	8.2882		7.6539	2.4167	8.5597	1.3921	7.0413	2.1673	5.6541	3.8812	9.1818	1.0864	8.1510	3.3997	9.6171	2.1524
C11	3.7344	4.1127	2.4086	5.5247	2.7831	6.2740	1.3862	6.4055	2.4167	7.6539		7.7556	1.3974	8.3055	3.8688	5.9192	2.1636	6.1708	3.4026	8.3448	1.0869	8.5172	2.1559	9.3915
C12	4.1127	3.7344	5.5247	2.4086	6.2740	2.7831	6.4055	1.3862	7.6539	2.4167	7.7556		8.3055	1.3974	5.9192	3.8688	6.1708	2.1636	8.3448	3.4026	8.5172	1.0869	9.3915	2.1559
C13	4.1937	4.9048	2.7845	6.2733	2.4072	7.2180	2.4156	6.9211	1.3921	8.5597	1.3974	8.3055		9.0398	3.4031	7.0148	3.4097	6.4744	2.1539	9.3465	2.1550	8.9366	1.0867	10.1218
C14	4.9048	4.1937	6.2733	2.7845	7.2180	2.4072	6.9211	2.4156	8.5597	1.3921	8.3055	1.3974	9.0398		7.0148	3.4031	6.4744	3.4097	9.3465	2.1539	8.9366	2.1550	10.1218	1.0867
H15	2.5351	3.7800	2.1361	4.6493	1.0861	5.9821	3.3950	4.6132	2.1673	7.0413	3.8688	5.9192	3.4031	7.0148		6.3135	4.2731	3.7889	2.5038	8.0498	4.9557	6.2466	4.3063	8.0099
H16	3.7800	2.5351	4.6493	2.1361	5.9821	1.0861	4.6132	3.3950	7.0413	2.1673	5.9192	3.8688	7.0148	3.4031	6.3135		3.7889	4.2731	8.0498	2.5038	6.2466	4.9557	8.0099	4.3063
H17	2.7331	2.4496	2.1451	3.7859	3.3970	4.2639	1.0849	4.9382	3.8812	5.6541	2.1636	6.1708	3.4097	6.4744	4.2731	3.7889		5.0369	4.9677	6.2567	2.4970	7.0781	4.3078	7.5433
H18	2.4496	2.7331	3.7859	2.1451	4.2639	3.3970	4.9382	1.0849	5.6541	3.8812	6.1708	2.1636	6.4744	3.4097	3.7889	4.2731	5.0369		6.2567	4.9677	7.0781	2.4970	7.5433	4.3078
H19	4.5246	5.6081	3.4007	6.7692	2.1506	7.9717	3.8830	6.9956	1.0864	9.1818	3.4026	8.3448	2.1539	9.3465	2.5038	8.0498	4.9677	6.2567		10.1132	4.2981	8.7357	2.4821	10.3803
H20	5.6081	4.5246	6.7692	3.4007	7.9717	2.1506	6.9956	3.8830	9.1818	1.0864	8.3448	3.4026	9.3465	2.1539	8.0498	2.5038	6.2567	4.9677	10.1132		8.7357	4.2981	10.3803	2.4821
H21	4.6287	4.7968	3.3949	6.1945	3.8700	6.7607	2.1447	7.2060	3.3997	8.1510	1.0869	8.5172	2.1550	8.9366	4.9557	6.2466	2.4970	7.0781	4.2981	8.7357		9.3433	2.4796	10.0137
H22	4.7968	4.6287	6.1945	3.3949	6.7607	3.8700	7.2060	2.1447	8.1510	3.3997	8.5172	1.0869	8.9366	2.1550	6.2466	4.9557	7.0781	2.4970	8.7357	4.2981	9.3433		10.0137	2.4796
H23	5.2801	5.9731	3.8713	7.3509	3.3928	8.2642	3.3976	8.0067	2.1524	9.6171	2.1559	9.3915	1.0867	10.1218	4.3063	8.0099	4.3078	7.5433	2.4821	10.3803	2.4796	10.0137		11.2047
H24	5.9731	5.2801	7.3509	3.8713	8.2642	3.3928	8.0067	3.3976	9.6171	2.1524	9.3915	2.1559	10.1218	1.0867	8.0099	4.3063	7.5433	4.3078	10.3803	2.4821	10.0137	2.4796	11.2047

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	114.610	N1	C3	C5	115.385
N1	C3	C7	124.623	N2	N1	C3	114.610
N2	C4	C6	115.385	N2	C4	C8	124.623
C3	C5	C9	120.194	C3	C5	H15	118.165
C3	C7	C11	119.545	C3	C7	H17	118.710
C4	C6	C10	120.194	C4	C6	H16	118.165
C4	C8	C12	119.545	C4	C8	H18	118.710
C5	C3	C7	119.992	C5	C9	C13	119.790
C5	C9	H19	120.021	C6	C4	C8	119.992
C6	C10	C14	119.790	C6	C10	H20	120.021
C7	C11	C13	120.407	C7	C11	H21	119.780
C8	C12	C14	120.407	C8	C12	H22	119.780
C9	C5	H15	121.641	C9	C13	C11	120.073
C9	C13	H23	120.019	C10	C6	H16	121.641
C10	C14	C12	120.073	C10	C14	H24	120.019
C11	C7	H17	121.746	C11	C13	H23	119.908
C12	C8	H18	121.746	C12	C14	H24	119.908
C13	C9	H19	120.189	C13	C11	H21	119.813
C14	C10	H20	120.189	C14	C12	H22	119.813

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G** Charges (e)

Number	Element	Mulliken
1	N	-0.307
2	N	-0.307
3	C	0.244
4	C	0.244
5	C	-0.170
6	C	-0.170
7	C	-0.149
8	C	-0.149
9	C	-0.181
10	C	-0.181
11	C	-0.188
12	C	-0.188
13	C	-0.157
14	C	-0.157
15	H	0.183
16	H	0.183
17	H	0.197
18	H	0.197
19	H	0.176
20	H	0.176
21	H	0.176
22	H	0.176
23	H	0.175
24	H	0.175

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	-64.834	5.010	0.000
y	5.010	-67.365	0.000
z	0.000	0.000	-85.262

Traceless
	x	y	z
x	11.480	5.010	0.000
y	5.010	7.683	0.000
z	0.000	0.000	-19.163

Polar
3z²-r²	-38.326
x²-y²	2.531
xy	5.010
xz	0.000
yz	0.000

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

	x	y	z
x	33.409	10.622	0.000
y	10.622	29.209	0.000
z	0.000	0.000	6.717

<r²> (average value of r²) Å²

<r²>	1089.601
(<r²>)^1/2	33.009

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: PBE1PBE/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: PBE1PBE/6-31G**

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)