CCCBDB calculation results Page

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

Energy calculated at SVWN/6-311G*

	hartrees
Energy at 0K	-569.640653
Energy at 298.15K	-569.651829
HF Energy	-569.640653
Nuclear repulsion energy	755.627965

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 SVWN/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3126	3096	0.00
2	A_g	3125	3095	0.00
3	A_g	3115	3085	0.00
4	A_g	3107	3077	0.00
5	A_g	3097	3067	0.00
6	A_g	1641	1625	0.00
7	A_g	1621	1606	0.00
8	A_g	1528	1513	0.00
9	A_g	1471	1456	0.00
10	A_g	1455	1441	0.00
11	A_g	1417	1403	0.00
12	A_g	1288	1276	0.00
13	A_g	1211	1199	0.00
14	A_g	1144	1133	0.00
15	A_g	1134	1123	0.00
16	A_g	1064	1054	0.00
17	A_g	1028	1018	0.00
18	A_g	1000	990	0.00
19	A_g	931	922	0.00
20	A_g	670	664	0.00
21	A_g	610	604	0.00
22	A_g	305	302	0.00
23	A_g	225	223	0.00
24	A_u	978	969	2.62
25	A_u	947	938	0.02
26	A_u	920	911	10.32
27	A_u	826	818	0.01
28	A_u	782	775	52.23
29	A_u	684	677	112.19
30	A_u	541	536	19.34
31	A_u	404	400	0.00
32	A_u	298	295	0.44
33	A_u	63	63	1.82
34	A_u	26	26	0.04
35	B_g	977	968	0.00
36	B_g	948	939	0.00
37	B_g	914	905	0.00
38	B_g	828	820	0.00
39	B_g	762	755	0.00
40	B_g	681	674	0.00
41	B_g	477	472	0.00
42	B_g	409	405	0.00
43	B_g	253	251	0.00
44	B_g	107	106	0.00
45	B_u	3126	3096	34.70
46	B_u	3125	3095	11.02
47	B_u	3115	3085	16.24
48	B_u	3107	3077	12.08
49	B_u	3097	3067	3.53
50	B_u	1637	1621	7.89
51	B_u	1617	1601	4.54
52	B_u	1488	1474	12.10
53	B_u	1458	1444	22.11
54	B_u	1412	1399	4.09
55	B_u	1286	1274	4.95
56	B_u	1270	1258	34.30
57	B_u	1144	1133	0.69
58	B_u	1130	1119	27.51
59	B_u	1070	1060	26.12
60	B_u	1024	1015	20.73
61	B_u	998	988	8.14
62	B_u	841	833	1.96
63	B_u	617	611	0.85
64	B_u	538	532	5.37
65	B_u	524	519	23.29
66	B_u	87	86	1.97

Unscaled Zero Point Vibrational Energy (zpe) 40922.3 cm^-1
Scaled (by 0.9904) Zero Point Vibrational Energy (zpe) 40529.5 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 SVWN/6-311G*

A	B	C
0.09210	0.00996	0.00899

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

Geometric Data calculated at SVWN/6-311G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.009	0.627
N2	0.009	-0.627
C3	1.248	1.233
C4	-1.248	-1.233
C5	1.254	2.625
C6	-1.254	-2.625
C7	2.453	0.529
C8	-2.453	-0.529
C9	2.453	3.314
C10	-2.453	-3.314
C11	3.645	1.221
C12	-3.645	-1.221
C13	3.650	2.613
C14	-3.650	-2.613
H15	0.287	3.137
H16	-0.287	-3.137
H17	2.404	-0.564
H18	-2.404	0.564
H19	2.457	4.408
H20	-2.457	-4.408
H21	4.594	0.674
H22	-4.594	-0.674
H23	4.601	3.156
H24	-4.601	-3.156

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		1.2548	1.3949	2.2349	2.3630	3.4821	2.4639	2.7041	3.6439	4.6375	3.7023	4.0794	4.1628	4.8740	2.5275	3.7751	2.6905	2.3955	4.5137	5.5989	4.6031	4.7662	5.2574	5.9494
N2	1.2548		2.2349	1.3949	3.4821	2.3630	2.7041	2.4639	4.6375	3.6439	4.0794	3.7023	4.8740	4.1628	3.7751	2.5275	2.3955	2.6905	5.5989	4.5137	4.7662	4.6031	5.9494	5.2574
C3	1.3949	2.2349		3.5081	1.3918	4.5976	1.3954	4.0990	2.4049	5.8624	2.3977	5.4740	2.7703	6.2271	2.1334	4.6318	2.1362	3.7121	3.3977	6.7485	3.3925	6.1451	3.8651	7.3118
C4	2.2349	1.3949	3.5081		4.5976	1.3918	4.0990	1.3954	5.8624	2.4049	5.4740	2.3977	6.2271	2.7703	4.6318	2.1334	3.7121	2.1362	6.7485	3.3977	6.1451	3.3925	7.3118	3.8651
C5	2.3630	3.4821	1.3918	4.5976		5.8174	2.4140	4.8672	1.3831	7.0004	2.7729	6.2284	2.3957	7.1749	1.0947	5.9644	3.3892	4.1981	2.1512	7.9516	3.8678	6.7141	3.3885	8.2272
C6	3.4821	2.3630	4.5976	1.3918	5.8174		4.8672	2.4140	7.0004	1.3831	6.2284	2.7729	7.1749	2.3957	5.9644	1.0947	4.1981	3.3892	7.9516	2.1512	6.7141	3.8678	8.2272	3.3885
C7	2.4639	2.7041	1.3954	4.0990	2.4140	4.8672		5.0191	2.7844	6.2322	1.3785	6.3447	2.4029	6.8643	3.3903	4.5774	1.0943	4.8567	3.8788	6.9631	2.1458	7.1491	3.3925	7.9583
C8	2.7041	2.4639	4.0990	1.3954	4.8672	2.4140	5.0191		6.2322	2.7844	6.3447	1.3785	6.8643	2.4029	4.5774	3.3903	4.8567	1.0943	6.9631	3.8788	7.1491	2.1458	7.9583	3.3925
C9	3.6439	4.6375	2.4049	5.8624	1.3831	7.0004	2.7844	6.2322		8.2460	2.4086	7.5998	1.3866	8.5072	2.1734	7.0090	3.8779	5.5811	1.0944	9.1506	3.3988	8.0972	2.1534	9.5712
C10	4.6375	3.6439	5.8624	2.4049	7.0004	1.3831	6.2322	2.7844	8.2460		7.5998	2.4086	8.5072	1.3866	7.0090	2.1734	5.5811	3.8779	9.1506	1.0944	8.0972	3.3988	9.5712	2.1534
C11	3.7023	4.0794	2.3977	5.4740	2.7729	6.2284	1.3785	6.3447	2.4086	7.5998		7.6890	1.3921	8.2414	3.8668	5.8702	2.1745	6.0846	3.4016	8.3020	1.0950	8.4546	2.1575	9.3356
C12	4.0794	3.7023	5.4740	2.3977	6.2284	2.7729	6.3447	1.3785	7.5998	2.4086	7.6890		8.2414	1.3921	5.8702	3.8668	6.0846	2.1745	8.3020	3.4016	8.4546	1.0950	9.3356	2.1575
C13	4.1628	4.8740	2.7703	6.2271	2.3957	7.1749	2.4029	6.8643	1.3866	8.5072	1.3921	8.2414		8.9775	3.4034	6.9689	3.4127	6.3907	2.1553	9.3052	2.1569	8.8749	1.0948	10.0671
C14	4.8740	4.1628	6.2271	2.7703	7.1749	2.3957	6.8643	2.4029	8.5072	1.3866	8.2414	1.3921	8.9775		6.9689	3.4034	6.3907	3.4127	9.3052	2.1553	8.8749	2.1569	10.0671	1.0948
H15	2.5275	3.7751	2.1334	4.6318	1.0947	5.9644	3.3903	4.5774	2.1734	7.0090	3.8668	5.8702	3.4034	6.9689		6.3011	4.2637	3.7231	2.5145	8.0289	4.9618	6.1928	4.3138	7.9681
H16	3.7751	2.5275	4.6318	2.1334	5.9644	1.0947	4.5774	3.3903	7.0090	2.1734	5.8702	3.8668	6.9689	3.4034	6.3011		3.7231	4.2637	8.0289	2.5145	6.1928	4.9618	7.9681	4.3138
H17	2.6905	2.3955	2.1362	3.7121	3.3892	4.1981	1.0943	4.8567	3.8779	5.5811	2.1745	6.0846	3.4127	6.3907	4.2637	3.7231		4.9375	4.9723	6.1968	2.5161	6.9984	4.3199	7.4683
H18	2.3955	2.6905	3.7121	2.1362	4.1981	3.3892	4.8567	1.0943	5.5811	3.8779	6.0846	2.1745	6.3907	3.4127	3.7231	4.2637	4.9375		6.1968	4.9723	6.9984	2.5161	7.4683	4.3199
H19	4.5137	5.5989	3.3977	6.7485	2.1512	7.9516	3.8788	6.9631	1.0944	9.1506	3.4016	8.3020	2.1553	9.3052	2.5145	8.0289	4.9723	6.1968		10.0930	4.3026	8.6914	2.4831	10.3449
H20	5.5989	4.5137	6.7485	3.3977	7.9516	2.1512	6.9631	3.8788	9.1506	1.0944	8.3020	3.4016	9.3052	2.1553	8.0289	2.5145	6.1968	4.9723	10.0930		8.6914	4.3026	10.3449	2.4831
H21	4.6031	4.7662	3.3925	6.1451	3.8678	6.7141	2.1458	7.1491	3.3988	8.0972	1.0950	8.4546	2.1569	8.8749	4.9618	6.1928	2.5161	6.9984	4.3026	8.6914		9.2864	2.4816	9.9603
H22	4.7662	4.6031	6.1451	3.3925	6.7141	3.8678	7.1491	2.1458	8.0972	3.3988	8.4546	1.0950	8.8749	2.1569	6.1928	4.9618	6.9984	2.5161	8.6914	4.3026	9.2864		9.9603	2.4816
H23	5.2574	5.9494	3.8651	7.3118	3.3885	8.2272	3.3925	7.9583	2.1534	9.5712	2.1575	9.3356	1.0948	10.0671	4.3138	7.9681	4.3199	7.4683	2.4831	10.3449	2.4816	9.9603		11.1577
H24	5.9494	5.2574	7.3118	3.8651	8.2272	3.3885	7.9583	3.3925	9.5712	2.1534	9.3356	2.1575	10.0671	1.0948	7.9681	4.3138	7.4683	4.3199	10.3449	2.4831	9.9603	2.4816	11.1577

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	114.908	N1	C3	C5	115.975
N1	C3	C7	124.013	N2	N1	C3	114.908
N2	C4	C6	115.975	N2	C4	C8	124.013
C3	C5	C9	120.145	C3	C5	H15	117.686
C3	C7	C11	119.617	C3	C7	H17	117.671
C4	C6	C10	120.145	C4	C6	H16	117.686
C4	C8	C12	119.617	C4	C8	H18	117.671
C5	C3	C7	120.012	C5	C9	C13	119.759
C5	C9	H19	120.078	C6	C4	C8	120.012
C6	C10	C14	119.759	C6	C10	H20	120.078
C7	C11	C13	120.290	C7	C11	H21	119.911
C8	C12	C14	120.290	C8	C12	H22	119.911
C9	C5	H15	122.169	C9	C13	C11	120.176
C9	C13	H23	119.952	C10	C6	H16	122.169
C10	C14	C12	120.176	C10	C14	H24	119.952
C11	C7	H17	122.711	C11	C13	H23	119.873
C12	C8	H18	122.711	C12	C14	H24	119.873
C13	C9	H19	120.163	C13	C11	H21	119.798
C14	C10	H20	120.163	C14	C12	H22	119.798

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at SVWN/6-311G* Charges (e)

Number	Element	Mulliken
1	N	-0.208
2	N	-0.208
3	C	0.086
4	C	0.086
5	C	-0.198
6	C	-0.198
7	C	-0.161
8	C	-0.161
9	C	-0.217
10	C	-0.217
11	C	-0.220
12	C	-0.220
13	C	-0.204
14	C	-0.204
15	H	0.224
16	H	0.224
17	H	0.233
18	H	0.233
19	H	0.221
20	H	0.221
21	H	0.222
22	H	0.222
23	H	0.221
24	H	0.221

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	-65.369	5.733	0.000
y	5.733	-68.074	0.000
z	0.000	0.000	-87.405

Traceless
	x	y	z
x	12.371	5.733	0.000
y	5.733	8.313	0.000
z	0.000	0.000	-20.684

Polar
3z²-r²	-41.367
x²-y²	2.706
xy	5.733
xz	0.000
yz	0.000

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

	x	y	z
x	37.299	12.510	0.000
y	12.510	32.114	0.000
z	0.000	0.000	8.498

<r²> (average value of r²) Å²

<r²>	1076.989
(<r²>)^1/2	32.818

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: SVWN/6-311G*

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: SVWN/6-311G*

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)