CCCBDB calculation results Page

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

Energy calculated at SVWN/cc-pVDZ

	hartrees
Energy at 0K	-569.534345
Energy at 298.15K	-569.545555
HF Energy	-569.534345
Nuclear repulsion energy	753.095608

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3142	3117	0.00
2	A_g	3139	3115	0.00
3	A_g	3131	3106	0.00
4	A_g	3123	3099	0.00
5	A_g	3113	3089	0.00
6	A_g	1647	1634	0.00
7	A_g	1628	1616	0.00
8	A_g	1539	1527	0.00
9	A_g	1461	1449	0.00
10	A_g	1451	1439	0.00
11	A_g	1438	1427	0.00
12	A_g	1264	1254	0.00
13	A_g	1212	1202	0.00
14	A_g	1122	1113	0.00
15	A_g	1114	1105	0.00
16	A_g	1047	1038	0.00
17	A_g	1023	1015	0.00
18	A_g	992	984	0.00
19	A_g	927	919	0.00
20	A_g	663	657	0.00
21	A_g	601	596	0.00
22	A_g	303	301	0.00
23	A_g	224	222	0.00
24	A_u	987	979	0.67
25	A_u	964	957	0.01
26	A_u	932	925	6.10
27	A_u	834	828	0.02
28	A_u	786	780	35.16
29	A_u	687	681	71.97
30	A_u	543	539	11.98
31	A_u	404	401	0.00
32	A_u	298	296	0.43
33	A_u	64	63	1.39
34	A_u	28	28	0.03
35	B_g	986	978	0.00
36	B_g	965	957	0.00
37	B_g	926	919	0.00
38	B_g	835	829	0.00
39	B_g	766	760	0.00
40	B_g	684	678	0.00
41	B_g	479	476	0.00
42	B_g	408	405	0.00
43	B_g	254	252	0.00
44	B_g	110	109	0.00
45	B_u	3142	3117	28.56
46	B_u	3139	3114	6.73
47	B_u	3131	3106	6.31
48	B_u	3123	3099	7.03
49	B_u	3113	3089	3.20
50	B_u	1643	1630	6.97
51	B_u	1623	1610	4.04
52	B_u	1481	1470	7.35
53	B_u	1451	1440	21.61
54	B_u	1431	1420	1.89
55	B_u	1279	1269	29.56
56	B_u	1253	1243	9.33
57	B_u	1122	1113	0.85
58	B_u	1108	1099	22.47
59	B_u	1052	1044	28.15
60	B_u	1018	1010	21.04
61	B_u	989	981	10.69
62	B_u	838	831	1.90
63	B_u	609	604	0.99
64	B_u	531	527	3.45
65	B_u	519	515	23.12
66	B_u	87	87	1.79

Unscaled Zero Point Vibrational Energy (zpe) 40963.1 cm^-1
Scaled (by 0.9921) Zero Point Vibrational Energy (zpe) 40639.5 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/cc-pVDZ

A	B	C
0.09125	0.00992	0.00895

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

Geometric Data calculated at SVWN/cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.014	0.630
N2	0.014	-0.630
C3	1.246	1.237
C4	-1.246	-1.237
C5	1.251	2.634
C6	-1.251	-2.634
C7	2.455	0.530
C8	-2.455	-0.530
C9	2.455	3.326
C10	-2.455	-3.326
C11	3.653	1.224
C12	-3.653	-1.224
C13	3.657	2.623
C14	-3.657	-2.623
H15	0.276	3.146
H16	-0.276	-3.146
H17	2.397	-0.570
H18	-2.397	0.570
H19	2.459	4.427
H20	-2.459	-4.427
H21	4.608	0.674
H22	-4.608	-0.674
H23	4.614	3.168
H24	-4.614	-3.168

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		1.2597	1.3982	2.2361	2.3701	3.4904	2.4713	2.7028	3.6565	4.6489	3.7151	4.0845	4.1773	4.8839	2.5330	3.7848	2.6927	2.3836	4.5319	5.6172	4.6219	4.7753	5.2786	5.9655
N2	1.2597		2.2361	1.3982	3.4904	2.3701	2.7028	2.4713	4.6489	3.6565	4.0845	3.7151	4.8839	4.1773	3.7848	2.5330	2.3836	2.6927	5.6172	4.5319	4.7753	4.6219	5.9655	5.2786
C3	1.3982	2.2361		3.5105	1.3975	4.6060	1.4011	4.1010	2.4148	5.8754	2.4077	5.4824	2.7816	6.2397	2.1417	4.6392	2.1422	3.7029	3.4137	6.7680	3.4088	6.1574	3.8830	7.3308
C4	2.2361	1.3982	3.5105		4.6060	1.3975	4.1010	1.4011	5.8754	2.4148	5.4824	2.4077	6.2397	2.7816	4.6392	2.1417	3.7029	2.1422	6.7680	3.4137	6.1574	3.4088	7.3308	3.8830
C5	2.3701	3.4904	1.3975	4.6060		5.8321	2.4247	4.8731	1.3893	7.0190	2.7854	6.2402	2.4065	7.1920	1.1015	5.9784	3.4029	4.1912	2.1622	7.9768	3.8871	6.7283	3.4054	8.2503
C6	3.4904	2.3701	4.6060	1.3975	5.8321		4.8731	2.4247	7.0190	1.3893	6.2402	2.7854	7.1920	2.4065	5.9784	1.1015	4.1912	3.4029	7.9768	2.1622	6.7283	3.8871	8.2503	3.4054
C7	2.4713	2.7028	1.4011	4.1010	2.4247	4.8731		5.0238	2.7968	6.2439	1.3847	6.3556	2.4135	6.8778	3.4054	4.5793	1.1014	4.8524	3.8977	6.9803	2.1572	7.1651	3.4091	7.9783
C8	2.7028	2.4713	4.1010	1.4011	4.8731	2.4247	5.0238		6.2439	2.7968	6.3556	1.3847	6.8778	2.4135	4.5793	3.4054	4.8524	1.1014	6.9803	3.8977	7.1651	2.1572	7.9783	3.4091
C9	3.6565	4.6489	2.4148	5.8754	1.3893	7.0190	2.7968	6.2439		8.2691	2.4194	7.6176	1.3929	8.5298	2.1872	7.0251	3.8970	5.5805	1.1010	9.1801	3.4157	8.1175	2.1645	9.6000
C10	4.6489	3.6565	5.8754	2.4148	7.0190	1.3893	6.2439	2.7968	8.2691		7.6176	2.4194	8.5298	1.3929	7.0251	2.1872	5.5805	3.8970	9.1801	1.1010	8.1175	3.4157	9.6000	2.1645
C11	3.7151	4.0845	2.4077	5.4824	2.7854	6.2402	1.3847	6.3556	2.4194	7.6176		7.7060	1.3982	8.2611	3.8860	5.8769	2.1907	6.0854	3.4185	8.3248	1.1017	8.4764	2.1684	9.3620
C12	4.0845	3.7151	5.4824	2.4077	6.2402	2.7854	6.3556	1.3847	7.6176	2.4194	7.7060		8.2611	1.3982	5.8769	3.8860	6.0854	2.1907	8.3248	3.4185	8.4764	1.1017	9.3620	2.1684
C13	4.1773	4.8839	2.7816	6.2397	2.4065	7.1920	2.4135	6.8778	1.3929	8.5298	1.3982	8.2611		9.0010	3.4220	6.9818	3.4325	6.3927	2.1665	9.3334	2.1677	8.8984	1.1014	10.0972
C14	4.8839	4.1773	6.2397	2.7816	7.1920	2.4065	6.8778	2.4135	8.5298	1.3929	8.2611	1.3982	9.0010		6.9818	3.4220	6.3927	3.4325	9.3334	2.1665	8.8984	2.1677	10.0972	1.1014
H15	2.5330	3.7848	2.1417	4.6392	1.1015	5.9784	3.4054	4.5793	2.1872	7.0251	3.8860	5.8769	3.4220	6.9818		6.3162	4.2789	3.7118	2.5315	8.0521	4.9877	6.2002	4.3385	7.9863
H16	3.7848	2.5330	4.6392	2.1417	5.9784	1.1015	4.5793	3.4054	7.0251	2.1872	5.8769	3.8860	6.9818	3.4220	6.3162		3.7118	4.2789	8.0521	2.5315	6.2002	4.9877	7.9863	4.3385
H17	2.6927	2.3836	2.1422	3.7029	3.4029	4.1912	1.1014	4.8524	3.8970	5.5805	2.1907	6.0854	3.4325	6.3927	4.2789	3.7118		4.9273	4.9979	6.2014	2.5371	7.0053	4.3465	7.4769
H18	2.3836	2.6927	3.7029	2.1422	4.1912	3.4029	4.8524	1.1014	5.5805	3.8970	6.0854	2.1907	6.3927	3.4325	3.7118	4.2789	4.9273		6.2014	4.9979	7.0053	2.5371	7.4769	4.3465
H19	4.5319	5.6172	3.4137	6.7680	2.1622	7.9768	3.8977	6.9803	1.1010	9.1801	3.4185	8.3248	2.1665	9.3334	2.5315	8.0521	4.9979	6.2014		10.1289	4.3248	8.7158	2.4960	10.3790
H20	5.6172	4.5319	6.7680	3.4137	7.9768	2.1622	6.9803	3.8977	9.1801	1.1010	8.3248	3.4185	9.3334	2.1665	8.0521	2.5315	6.2014	4.9979	10.1289		8.7158	4.3248	10.3790	2.4960
H21	4.6219	4.7753	3.4088	6.1574	3.8871	6.7283	2.1572	7.1651	3.4157	8.1175	1.1017	8.4764	2.1677	8.8984	4.9877	6.2002	2.5371	7.0053	4.3248	8.7158		9.3137	2.4941	9.9904
H22	4.7753	4.6219	6.1574	3.4088	6.7283	3.8871	7.1651	2.1572	8.1175	3.4157	8.4764	1.1017	8.8984	2.1677	6.2002	4.9877	7.0053	2.5371	8.7158	4.3248	9.3137		9.9904	2.4941
H23	5.2786	5.9655	3.8830	7.3308	3.4054	8.2503	3.4091	7.9783	2.1645	9.6000	2.1684	9.3620	1.1014	10.0972	4.3385	7.9863	4.3465	7.4769	2.4960	10.3790	2.4941	9.9904		11.1944
H24	5.9655	5.2786	7.3308	3.8830	8.2503	3.4054	7.9783	3.4091	9.6000	2.1645	9.3620	2.1684	10.0972	1.1014	7.9863	4.3385	7.4769	4.3465	10.3790	2.4960	9.9904	2.4941	11.1944

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	114.462	N1	C3	C5	115.942
N1	C3	C7	123.975	N2	N1	C3	114.462
N2	C4	C6	115.942	N2	C4	C8	123.975
C3	C5	C9	120.106	C3	C5	H15	117.479
C3	C7	C11	119.591	C3	C7	H17	117.247
C4	C6	C10	120.106	C4	C6	H16	117.479
C4	C8	C12	119.591	C4	C8	H18	117.247
C5	C3	C7	120.083	C5	C9	C13	119.756
C5	C9	H19	120.073	C6	C4	C8	120.083
C6	C10	C14	119.756	C6	C10	H20	120.073
C7	C11	C13	120.279	C7	C11	H21	119.931
C8	C12	C14	120.279	C8	C12	H22	119.931
C9	C5	H15	122.415	C9	C13	C11	120.186
C9	C13	H23	119.945	C10	C6	H16	122.415
C10	C14	C12	120.186	C10	C14	H24	119.945
C11	C7	H17	123.163	C11	C13	H23	119.869
C12	C8	H18	123.163	C12	C14	H24	119.869
C13	C9	H19	120.172	C13	C11	H21	119.791
C14	C10	H20	120.172	C14	C12	H22	119.791

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.112
2	N	-0.112
3	C	-0.015
4	C	-0.015
5	C	0.009
6	C	0.009
7	C	0.035
8	C	0.035
9	C	0.001
10	C	0.001
11	C	-0.006
12	C	-0.006
13	C	-0.010
14	C	-0.010
15	H	0.014
16	H	0.014
17	H	0.014
18	H	0.014
19	H	0.024
20	H	0.024
21	H	0.025
22	H	0.025
23	H	0.023
24	H	0.023

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	-66.378	5.403	0.000
y	5.403	-68.837	0.000
z	0.000	0.000	-85.760

Traceless
	x	y	z
x	10.920	5.403	0.000
y	5.403	7.232	0.000
z	0.000	0.000	-18.152

Polar
3z²-r²	-36.304
x²-y²	2.458
xy	5.403
xz	0.000
yz	0.000

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

	x	y	z
x	37.635	12.650	0.000
y	12.650	32.415	0.000
z	0.000	0.000	7.642

<r²> (average value of r²) Å²

<r²>	1082.040
(<r²>)^1/2	32.894

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: SVWN/cc-pVDZ

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/cc-pVDZ

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)