CCCBDB calculation results Page

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

Energy calculated at BLYP/TZVP

	hartrees
Energy at 0K	-572.724952
Energy at 298.15K	-572.735957
HF Energy	-572.724952
Nuclear repulsion energy	745.121054

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 BLYP/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3136	3128	0.00
2	A_g	3121	3113	0.00
3	A_g	3111	3104	0.00
4	A_g	3101	3093	0.00
5	A_g	3091	3083	0.00
6	A_g	1575	1571	0.00
7	A_g	1559	1555	0.00
8	A_g	1473	1469	0.00
9	A_g	1454	1450	0.00
10	A_g	1392	1388	0.00
11	A_g	1319	1315	0.00
12	A_g	1305	1301	0.00
13	A_g	1173	1170	0.00
14	A_g	1160	1157	0.00
15	A_g	1108	1105	0.00
16	A_g	1068	1066	0.00
17	A_g	1010	1008	0.00
18	A_g	989	986	0.00
19	A_g	905	903	0.00
20	A_g	669	667	0.00
21	A_g	613	612	0.00
22	A_g	299	298	0.00
23	A_g	216	215	0.00
24	A_u	952	949	1.51
25	A_u	935	933	0.05
26	A_u	908	906	7.04
27	A_u	827	825	0.09
28	A_u	764	762	80.48
29	A_u	659	657	67.17
30	A_u	531	529	9.37
31	A_u	400	399	0.00
32	A_u	293	292	0.72
33	A_u	61	60	1.47
34	A_u	23	23	0.08
35	B_g	951	949	0.00
36	B_g	935	933	0.00
37	B_g	906	903	0.00
38	B_g	828	826	0.00
39	B_g	748	746	0.00
40	B_g	645	643	0.00
41	B_g	467	466	0.00
42	B_g	403	402	0.00
43	B_g	239	238	0.00
44	B_g	97	97	0.00
45	B_u	3136	3128	11.20
46	B_u	3121	3113	38.20
47	B_u	3111	3104	45.35
48	B_u	3101	3093	23.50
49	B_u	3091	3083	4.88
50	B_u	1572	1568	5.51
51	B_u	1555	1551	3.71
52	B_u	1469	1465	10.12
53	B_u	1443	1439	10.49
54	B_u	1318	1315	6.05
55	B_u	1300	1297	2.88
56	B_u	1201	1198	10.06
57	B_u	1160	1157	0.53
58	B_u	1143	1140	40.55
59	B_u	1073	1070	14.08
60	B_u	1010	1007	15.24
61	B_u	990	987	2.58
62	B_u	809	807	0.53
63	B_u	619	617	0.46
64	B_u	536	534	6.55
65	B_u	515	514	25.10
66	B_u	84	84	1.97

Unscaled Zero Point Vibrational Energy (zpe) 40384.9 cm^-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 40284.0 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 BLYP/TZVP

A	B	C
0.09041	0.00960	0.00868

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

Geometric Data calculated at BLYP/TZVP

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.001	0.635
N2	0.001	-0.635
C3	1.291	1.243
C4	-1.291	-1.243
C5	1.294	2.652
C6	-1.294	-2.652
C7	2.516	0.540
C8	-2.516	-0.540
C9	2.504	3.354
C10	-2.504	-3.354
C11	3.718	1.248
C12	-3.718	-1.248
C13	3.718	2.655
C14	-3.718	-2.655
H15	0.337	3.172
H16	-0.337	-3.172
H17	2.500	-0.547
H18	-2.500	0.547
H19	2.500	4.444
H20	-2.500	-4.444
H21	4.664	0.707
H22	-4.664	-0.707
H23	4.662	3.199
H24	-4.662	-3.199

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		1.2706	1.4272	2.2789	2.3965	3.5327	2.5187	2.7770	3.6967	4.7100	3.7688	4.1674	4.2316	4.9644	2.5592	3.8223	2.7660	2.5011	4.5563	5.6610	4.6655	4.8532	5.3211	6.0360
N2	1.2706		2.2789	1.4272	3.5327	2.3965	2.7770	2.5187	4.7100	3.6967	4.1674	3.7688	4.9644	4.2316	3.8223	2.5592	2.5011	2.7660	5.6610	4.5563	4.8532	4.6655	6.0360	5.3211
C3	1.4272	2.2789		3.5842	1.4088	4.6749	1.4129	4.2042	2.4349	5.9613	2.4274	5.5942	2.8080	6.3469	2.1517	4.7059	2.1604	3.8541	3.4216	6.8349	3.4161	6.2663	3.8977	7.4277
C4	2.2789	1.4272	3.5842		4.6749	1.4088	4.2042	1.4129	5.9613	2.4349	5.5942	2.4274	6.3469	2.8080	4.7059	2.1517	3.8541	2.1604	6.8349	3.4216	6.2663	3.4161	7.4277	3.8977
C5	2.3965	3.5327	1.4088	4.6749		5.9018	2.4399	4.9711	1.3989	7.1064	2.8012	6.3509	2.4240	7.2996	1.0892	6.0483	3.4187	4.3390	2.1600	8.0467	3.8913	6.8401	3.4122	8.3494
C6	3.5327	2.3965	4.6749	1.4088	5.9018		4.9711	2.4399	7.1064	1.3989	6.3509	2.8012	7.2996	2.4240	6.0483	1.0892	4.3390	3.4187	8.0467	2.1600	6.8401	3.8913	8.3494	3.4122
C7	2.5187	2.7770	1.4129	4.2042	2.4399	4.9711		5.1475	2.8140	6.3539	1.3946	6.4860	2.4320	7.0056	3.4169	4.6825	1.0875	5.0164	3.9035	7.0718	2.1544	7.2883	3.4165	8.0942
C8	2.7770	2.5187	4.2042	1.4129	4.9711	2.4399	5.1475		6.3539	2.8140	6.4860	1.3946	7.0056	2.4320	4.6825	3.4169	5.0164	1.0875	7.0718	3.9035	7.2883	2.1544	8.0942	3.4165
C9	3.6967	4.7100	2.4349	5.9613	1.3989	7.1064	2.8140	6.3539		8.3716	2.4312	7.7392	1.4013	8.6500	2.1744	7.1180	3.9013	5.7377	1.0895	9.2658	3.4171	8.2388	2.1639	9.7108
C10	4.7100	3.6967	5.9613	2.4349	7.1064	1.3989	6.3539	2.8140	8.3716		7.7392	2.4312	8.6500	1.4013	7.1180	2.1744	5.7377	3.9013	9.2658	1.0895	8.2388	3.4171	9.7108	2.1639
C11	3.7688	4.1674	2.4274	5.5942	2.8012	6.3509	1.3946	6.4860	2.4312	7.7392		7.8440	1.4067	8.3982	3.8901	5.9986	2.1693	6.2576	3.4199	8.4302	1.0901	8.6075	2.1673	9.4872
C12	4.1674	3.7688	5.5942	2.4274	6.3509	2.8012	6.4860	1.3946	7.7392	2.4312	7.8440		8.3982	1.4067	5.9986	3.8901	6.2576	2.1693	8.4302	3.4199	8.6075	1.0901	9.4872	2.1673
C13	4.2316	4.9644	2.8080	6.3469	2.4240	7.2996	2.4320	7.0056	1.4013	8.6500	1.4067	8.3982		9.1372	3.4203	7.0991	3.4256	6.5657	2.1642	9.4372	2.1656	9.0315	1.0897	10.2224
C14	4.9644	4.2316	6.3469	2.8080	7.2996	2.4240	7.0056	2.4320	8.6500	1.4013	8.3982	1.4067	9.1372		7.0991	3.4203	6.5657	3.4256	9.4372	2.1642	9.0315	2.1656	10.2224	1.0897
H15	2.5592	3.8223	2.1517	4.7059	1.0892	6.0483	3.4169	4.6825	2.1744	7.1180	3.8901	5.9986	3.4203	7.0991		6.3799	4.3023	3.8654	2.5094	8.1274	4.9801	6.3295	4.3252	8.0984
H16	3.8223	2.5592	4.7059	2.1517	6.0483	1.0892	4.6825	3.4169	7.1180	2.1744	5.9986	3.8901	7.0991	3.4203	6.3799		3.8654	4.3023	8.1274	2.5094	6.3295	4.9801	8.0984	4.3252
H17	2.7660	2.5011	2.1604	3.8541	3.4187	4.3390	1.0875	5.0164	3.9013	5.7377	2.1693	6.2576	3.4256	6.5657	4.3023	3.8654		5.1184	4.9908	6.3396	2.5013	7.1662	4.3252	7.6375
H18	2.5011	2.7660	3.8541	2.1604	4.3390	3.4187	5.0164	1.0875	5.7377	3.9013	6.2576	2.1693	6.5657	3.4256	3.8654	4.3023	5.1184		6.3396	4.9908	7.1662	2.5013	7.6375	4.3252
H19	4.5563	5.6610	3.4216	6.8349	2.1600	8.0467	3.9035	7.0718	1.0895	9.2658	3.4199	8.4302	2.1642	9.4372	2.5094	8.1274	4.9908	6.3396		10.1980	4.3183	8.8241	2.4947	10.4745
H20	5.6610	4.5563	6.8349	3.4216	8.0467	2.1600	7.0718	3.9035	9.2658	1.0895	8.4302	3.4199	9.4372	2.1642	8.1274	2.5094	6.3396	4.9908	10.1980		8.8241	4.3183	10.4745	2.4947
H21	4.6655	4.8532	3.4161	6.2663	3.8913	6.8401	2.1544	7.2883	3.4171	8.2388	1.0901	8.6075	2.1656	9.0315	4.9801	6.3295	2.5013	7.1662	4.3183	8.8241		9.4353	2.4920	10.1115
H22	4.8532	4.6655	6.2663	3.4161	6.8401	3.8913	7.2883	2.1544	8.2388	3.4171	8.6075	1.0901	9.0315	2.1656	6.3295	4.9801	7.1662	2.5013	8.8241	4.3183	9.4353		10.1115	2.4920
H23	5.3211	6.0360	3.8977	7.4277	3.4122	8.3494	3.4165	8.0942	2.1639	9.7108	2.1673	9.4872	1.0897	10.2224	4.3252	8.0984	4.3252	7.6375	2.4947	10.4745	2.4920	10.1115		11.3084
H24	6.0360	5.3211	7.4277	3.8977	8.3494	3.4122	8.0942	3.4165	9.7108	2.1639	9.4872	2.1673	10.2224	1.0897	8.0984	4.3252	7.6375	4.3252	10.4745	2.4947	10.1115	2.4920	11.3084

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	115.163	N1	C3	C5	115.352
N1	C3	C7	124.956	N2	N1	C3	115.163
N2	C4	C6	115.352	N2	C4	C8	124.956
C3	C5	C9	120.277	C3	C5	H15	118.383
C3	C7	C11	119.674	C3	C7	H17	118.970
C4	C6	C10	120.277	C4	C6	H16	118.383
C4	C8	C12	119.674	C4	C8	H18	118.970
C5	C3	C7	119.692	C5	C9	C13	119.916
C5	C9	H19	119.951	C6	C4	C8	119.692
C6	C10	C14	119.916	C6	C10	H20	119.951
C7	C11	C13	120.493	C7	C11	H21	119.741
C8	C12	C14	120.493	C8	C12	H22	119.741
C9	C5	H15	121.340	C9	C13	C11	119.949
C9	C13	H23	120.096	C10	C6	H16	121.340
C10	C14	C12	119.949	C10	C14	H24	120.096
C11	C7	H17	121.356	C11	C13	H23	119.955
C12	C8	H18	121.356	C12	C14	H24	119.955
C13	C9	H19	120.133	C13	C11	H21	119.765
C14	C10	H20	120.133	C14	C12	H22	119.765

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/TZVP Charges (e)

Number	Element	Mulliken
1	N	0.045
2	N	0.045
3	C	-0.106
4	C	-0.106
5	C	-0.121
6	C	-0.121
7	C	-0.118
8	C	-0.118
9	C	-0.067
10	C	-0.067
11	C	-0.054
12	C	-0.054
13	C	-0.102
14	C	-0.102
15	H	0.100
16	H	0.100
17	H	0.108
18	H	0.108
19	H	0.104
20	H	0.104
21	H	0.105
22	H	0.105
23	H	0.106
24	H	0.106

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	-68.063	5.319	0.000
y	5.319	-70.796	0.000
z	0.000	0.000	-87.686

Traceless
	x	y	z
x	11.178	5.319	0.000
y	5.319	7.079	0.000
z	0.000	0.000	-18.257

Polar
3z²-r²	-36.514
x²-y²	2.733
xy	5.319
xz	0.000
yz	0.000

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

	x	y	z
x	39.020	12.855	0.000
y	12.855	33.578	0.000
z	0.000	0.000	11.229

<r²> (average value of r²) Å²

<r²>	1114.549
(<r²>)^1/2	33.385

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: BLYP/TZVP

States and conformations

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All results from a given calculation for C12H10N2 (azobenzene)

using model chemistry: BLYP/TZVP

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)