CCCBDB calculation results Page

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

Energy calculated at CCSD/cc-pVDZ

	hartrees
Energy at 0K	-571.086873
Energy at 298.15K
HF Energy	-569.139175
Nuclear repulsion energy	745.252801

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 CCSD/cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at CCSD/cc-pVDZ

A	B	C
0.09008	0.00965	0.00871

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

Geometric Data calculated at CCSD/cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.016	0.628
N2	0.016	-0.628
C3	1.286	1.240
C4	-1.286	-1.240
C5	1.287	2.645
C6	-1.287	-2.645
C7	2.504	0.528
C8	-2.504	-0.528
C9	2.504	3.349
C10	-2.504	-3.349
C11	3.713	1.235
C12	-3.713	-1.235
C13	3.718	2.644
C14	-3.718	-2.644
H15	0.325	3.167
H16	-0.325	-3.167
H17	2.482	-0.565
H18	-2.482	0.565
H19	2.501	4.445
H20	-2.501	-4.445
H21	4.662	0.686
H22	-4.662	-0.686
H23	4.669	3.188
H24	-4.669	-3.188

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		1.2559	1.4392	2.2591	2.4016	3.5109	2.5218	2.7432	3.7089	4.6910	3.7784	4.1398	4.2437	4.9406	2.5615	3.8068	2.7682	2.4670	4.5724	5.6486	4.6783	4.8280	5.3392	6.0177
N2	1.2559		2.2591	1.4392	3.5109	2.4016	2.7432	2.5218	4.6910	3.7089	4.1398	3.7784	4.9406	4.2437	3.8068	2.5615	2.4670	2.7682	5.6486	4.5724	4.8280	4.6783	6.0177	5.3392
C3	1.4392	2.2591		3.5738	1.4043	4.6604	1.4107	4.1824	2.4350	5.9523	2.4271	5.5786	2.8078	6.3350	2.1527	4.6922	2.1654	3.8285	3.4269	6.8313	3.4210	6.2523	3.9036	7.4215
C4	2.2591	1.4392	3.5738		4.6604	1.4043	4.1824	1.4107	5.9523	2.4350	5.5786	2.4271	6.3350	2.8078	4.6922	2.1527	3.8285	2.1654	6.8313	3.4269	6.2523	3.4210	7.4215	3.9036
C5	2.4016	3.5109	1.4043	4.6604		5.8831	2.4412	4.9439	1.4056	7.0924	2.8060	6.3291	2.4304	7.2821	1.0950	6.0308	3.4246	4.3056	2.1710	8.0384	3.9018	6.8183	3.4250	8.3370
C6	3.5109	2.4016	4.6604	1.4043	5.8831		4.9439	2.4412	7.0924	1.4056	6.3291	2.8060	7.2821	2.4304	6.0308	1.0950	4.3056	3.4246	8.0384	2.1710	6.8183	3.9018	8.3370	3.4250
C7	2.5218	2.7432	1.4107	4.1824	2.4412	4.9439		5.1178	2.8210	6.3333	1.4006	6.4622	2.4396	6.9838	3.4218	4.6531	1.0930	4.9861	3.9165	7.0556	2.1639	7.2678	3.4300	8.0785
C8	2.7432	2.5218	4.1824	1.4107	4.9439	2.4412	5.1178		6.3333	2.8210	6.4622	1.4006	6.9838	2.4396	4.6531	3.4218	4.9861	1.0930	7.0556	3.9165	7.2678	2.1639	8.0785	3.4300
C9	3.7089	4.6910	2.4350	5.9523	1.4056	7.0924	2.8210	6.3333		8.3633	2.4361	7.7242	1.4039	8.6390	2.1867	7.1032	3.9139	5.7109	1.0954	9.2627	3.4279	8.2237	2.1712	9.7051
C10	4.6910	3.7089	5.9523	2.4350	7.0924	1.4056	6.3333	2.8210	8.3633		7.7242	2.4361	8.6390	1.4039	7.1032	2.1867	5.7109	3.9139	9.2627	1.0954	8.2237	3.4279	9.7051	2.1712
C11	3.7784	4.1398	2.4271	5.5786	2.8060	6.3291	1.4006	6.4622	2.4361	7.7242		7.8263	1.4098	8.3826	3.9006	5.9728	2.1800	6.2316	3.4312	8.4188	1.0958	8.5926	2.1750	9.4776
C12	4.1398	3.7784	5.5786	2.4271	6.3291	2.8060	6.4622	1.4006	7.7242	2.4361	7.8263		8.3826	1.4098	5.9728	3.9006	6.2316	2.1800	8.4188	3.4312	8.5926	1.0958	9.4776	2.1750
C13	4.2437	4.9406	2.8078	6.3350	2.4304	7.2821	2.4396	6.9838	1.4039	8.6390	1.4098	8.3826		9.1247	3.4331	7.0787	3.4386	6.5396	2.1728	9.4304	2.1740	9.0173	1.0958	10.2157
C14	4.9406	4.2437	6.3350	2.8078	7.2821	2.4304	6.9838	2.4396	8.6390	1.4039	8.3826	1.4098	9.1247		7.0787	3.4331	6.5396	3.4386	9.4304	2.1728	9.0173	2.1740	10.2157	1.0958
H15	2.5615	3.8068	2.1527	4.6922	1.0950	6.0308	3.4218	4.6531	2.1867	7.1032	3.9006	5.9728	3.4331	7.0787		6.3662	4.3100	3.8274	2.5242	8.1189	4.9964	6.3014	4.3444	8.0822
H16	3.8068	2.5615	4.6922	2.1527	6.0308	1.0950	4.6531	3.4218	7.1032	2.1867	5.9728	3.9006	7.0787	3.4331	6.3662		3.8274	4.3100	8.1189	2.5242	6.3014	4.9964	8.0822	4.3444
H17	2.7682	2.4670	2.1654	3.8285	3.4246	4.3056	1.0930	4.9861	3.9139	5.7109	2.1800	6.2316	3.4386	6.5396	4.3100	3.8274		5.0912	5.0093	6.3160	2.5130	7.1451	4.3436	7.6174
H18	2.4670	2.7682	3.8285	2.1654	4.3056	3.4246	4.9861	1.0930	5.7109	3.9139	6.2316	2.1800	6.5396	3.4386	3.8274	4.3100	5.0912		6.3160	5.0093	7.1451	2.5130	7.6174	4.3436
H19	4.5724	5.6486	3.4269	6.8313	2.1710	8.0384	3.9165	7.0556	1.0954	9.2627	3.4312	8.4188	2.1728	9.4304	2.5242	8.1189	5.0093	6.3160		10.2004	4.3354	8.8111	2.5054	10.4727
H20	5.6486	4.5724	6.8313	3.4269	8.0384	2.1710	7.0556	3.9165	9.2627	1.0954	8.4188	3.4312	9.4304	2.1728	8.1189	2.5242	6.3160	5.0093	10.2004		8.8111	4.3354	10.4727	2.5054
H21	4.6783	4.8280	3.4210	6.2523	3.9018	6.8183	2.1639	7.2678	3.4279	8.2237	1.0958	8.5926	2.1740	9.0173	4.9964	6.3014	2.5130	7.1451	4.3354	8.8111		9.4242	2.5024	10.1033
H22	4.8280	4.6783	6.2523	3.4210	6.8183	3.9018	7.2678	2.1639	8.2237	3.4279	8.5926	1.0958	9.0173	2.1740	6.3014	4.9964	7.1451	2.5130	8.8111	4.3354	9.4242		10.1033	2.5024
H23	5.3392	6.0177	3.9036	7.4215	3.4250	8.3370	3.4300	8.0785	2.1712	9.7051	2.1750	9.4776	1.0958	10.2157	4.3444	8.0822	4.3436	7.6174	2.5054	10.4727	2.5024	10.1033		11.3076
H24	6.0177	5.3392	7.4215	3.9036	8.3370	3.4250	8.0785	3.4300	9.7051	2.1712	9.4776	2.1750	10.2157	1.0958	8.0822	4.3444	7.6174	4.3436	10.4727	2.5054	10.1033	2.5024	11.3076

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	113.734	N1	C3	C5	115.252
N1	C3	C7	124.475	N2	N1	C3	113.734
N2	C4	C6	115.252	N2	C4	C8	124.475
C3	C5	C9	120.130	C3	C5	H15	118.398
C3	C7	C11	119.389	C3	C7	H17	119.195
C4	C6	C10	120.130	C4	C6	H16	118.398
C4	C8	C12	119.389	C4	C8	H18	119.195
C5	C3	C7	120.273	C5	C9	C13	119.783
C5	C9	H19	119.951	C6	C4	C8	120.273
C6	C10	C14	119.783	C6	C10	H20	119.951
C7	C11	C13	120.471	C7	C11	H21	119.674
C8	C12	C14	120.471	C8	C12	H22	119.674
C9	C5	H15	121.472	C9	C13	C11	119.954
C9	C13	H23	120.090	C10	C6	H16	121.472
C10	C14	C12	119.954	C10	C14	H24	120.090
C11	C7	H17	121.416	C11	C13	H23	119.956
C12	C8	H18	121.416	C12	C14	H24	119.956
C13	C9	H19	120.266	C13	C11	H21	119.855
C14	C10	H20	120.266	C14	C12	H22	119.855

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: CCSD/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: CCSD/cc-pVDZ

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)