CCCBDB calculation results Page

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

Energy calculated at QCISD/6-311G**

	hartrees
Energy at 0K	-571.249815
Energy at 298.15K
HF Energy	-569.214902
Nuclear repulsion energy	748.166856

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 QCISD/6-311G**

Rotational Constants (cm^-1) from geometry optimized at QCISD/6-311G**

A	B	C
0.09089	0.00971	0.00877

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

Geometric Data calculated at QCISD/6-311G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.012	0.625
N2	0.012	-0.625
C3	1.286	1.237
C4	-1.286	-1.237
C5	1.286	2.635
C6	-1.286	-2.635
C7	2.498	0.527
C8	-2.498	-0.527
C9	2.498	3.336
C10	-2.498	-3.336
C11	3.702	1.230
C12	-3.702	-1.230
C13	3.706	2.634
C14	-3.706	-2.634
H15	0.331	3.153
H16	-0.331	-3.153
H17	2.477	-0.557
H18	-2.477	0.557
H19	2.496	4.423
H20	-2.496	-4.423
H21	4.643	0.686
H22	-4.643	-0.686
H23	4.650	3.173
H24	-4.650	-3.173

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		1.2503	1.4352	2.2561	2.3933	3.5006	2.5120	2.7395	3.6947	4.6765	3.7632	4.1299	4.2265	4.9262	2.5512	3.7914	2.7554	2.4654	4.5514	5.6259	4.6557	4.8128	5.3132	5.9947
N2	1.2503		2.2561	1.4352	3.5006	2.3933	2.7395	2.5120	4.6765	3.6947	4.1299	3.7632	4.9262	4.2265	3.7914	2.5512	2.4654	2.7554	5.6259	4.5514	4.8128	4.6557	5.9947	5.3132
C3	1.4352	2.2561		3.5688	1.3984	4.6490	1.4048	4.1748	2.4238	5.9357	2.4161	5.5648	2.7945	6.3173	2.1406	4.6784	2.1535	3.8235	3.4079	6.8073	3.4021	6.2331	3.8815	7.3951
C4	2.2561	1.4352	3.5688		4.6490	1.3984	4.1748	1.4048	5.9357	2.4238	5.5648	2.4161	6.3173	2.7945	4.6784	2.1406	3.8235	2.1535	6.8073	3.4079	6.2331	3.4021	7.3951	3.8815
C5	2.3933	3.5006	1.3984	4.6490		5.8652	2.4320	4.9315	1.3996	7.0697	2.7948	6.3108	2.4200	7.2590	1.0864	6.0102	3.4075	4.2987	2.1583	8.0079	3.8818	6.7963	3.4064	8.3056
C6	3.5006	2.3933	4.6490	1.3984	5.8652		4.9315	2.4320	7.0697	1.3996	6.3108	2.7948	7.2590	2.4200	6.0102	1.0864	4.2987	3.4075	8.0079	2.1583	6.7963	3.8818	8.3056	3.4064
C7	2.5120	2.7395	1.4048	4.1748	2.4320	4.9315		5.1057	2.8095	6.3151	1.3945	6.4440	2.4291	6.9629	3.4047	4.6415	1.0842	4.9747	3.8962	7.0312	2.1511	7.2432	3.4112	8.0488
C8	2.7395	2.5120	4.1748	1.4048	4.9315	2.4320	5.1057		6.3151	2.8095	6.4440	1.3945	6.9629	2.4291	4.6415	3.4047	4.9747	1.0842	7.0312	3.8962	7.2432	2.1511	8.0488	3.4112
C9	3.6947	4.6765	2.4238	5.9357	1.3996	7.0697	2.8095	6.3151		8.3354	2.4261	7.7000	1.3978	8.6102	2.1745	7.0790	3.8936	5.6981	1.0867	9.2273	3.4097	8.1958	2.1583	9.6678
C10	4.6765	3.6947	5.9357	2.4238	7.0697	1.3996	6.3151	2.8095	8.3354		7.7000	2.4261	8.6102	1.3978	7.0790	2.1745	5.6981	3.8936	9.2273	1.0867	8.1958	3.4097	9.6678	2.1583
C11	3.7632	4.1299	2.4161	5.5648	2.7948	6.3108	1.3945	6.4440	2.4261	7.7000		7.8021	1.4038	8.3555	3.8808	5.9563	2.1671	6.2152	3.4130	8.3888	1.0870	8.5622	2.1622	9.4418
C12	4.1299	3.7632	5.5648	2.4161	6.3108	2.7948	6.4440	1.3945	7.7000	2.4261	7.8021		8.3555	1.4038	5.9563	3.8808	6.2152	2.1671	8.3888	3.4130	8.5622	1.0870	9.4418	2.1622
C13	4.2265	4.9262	2.7945	6.3173	2.4200	7.2590	2.4291	6.9629	1.3978	8.6102	1.4038	8.3555		9.0939	3.4149	7.0561	3.4200	6.5224	2.1600	9.3951	2.1615	8.9852	1.0870	10.1761
C14	4.9262	4.2265	6.3173	2.7945	7.2590	2.4200	6.9629	2.4291	8.6102	1.3978	8.3555	1.4038	9.0939		7.0561	3.4149	6.5224	3.4200	9.3951	2.1600	8.9852	2.1615	10.1761	1.0870
H15	2.5512	3.7914	2.1406	4.6784	1.0864	6.0102	3.4047	4.6415	2.1745	7.0790	3.8808	5.9563	3.4149	7.0561		6.3406	4.2860	3.8237	2.5098	8.0862	4.9678	6.2833	4.3189	8.0520
H16	3.7914	2.5512	4.6784	2.1406	6.0102	1.0864	4.6415	3.4047	7.0790	2.1745	5.9563	3.8808	7.0561	3.4149	6.3406		3.8237	4.2860	8.0862	2.5098	6.2833	4.9678	8.0520	4.3189
H17	2.7554	2.4654	2.1535	3.8235	3.4075	4.2987	1.0842	4.9747	3.8936	5.6981	2.1671	6.2152	3.4200	6.5224	4.2860	3.8237		5.0772	4.9803	6.2984	2.4978	7.1209	4.3176	7.5916
H18	2.4654	2.7554	3.8235	2.1535	4.2987	3.4075	4.9747	1.0842	5.6981	3.8936	6.2152	2.1671	6.5224	3.4200	3.8237	4.2860	5.0772		6.2984	4.9803	7.1209	2.4978	7.5916	4.3176
H19	4.5514	5.6259	3.4079	6.8073	2.1583	8.0079	3.8962	7.0312	1.0867	9.2273	3.4130	8.3888	2.1600	9.3951	2.5098	8.0862	4.9803	6.2984		10.1572	4.3099	8.7787	2.4902	10.4292
H20	5.6259	4.5514	6.8073	3.4079	8.0079	2.1583	7.0312	3.8962	9.2273	1.0867	8.3888	3.4130	9.3951	2.1600	8.0862	2.5098	6.2984	4.9803	10.1572		8.7787	4.3099	10.4292	2.4902
H21	4.6557	4.8128	3.4021	6.2331	3.8818	6.7963	2.1511	7.2432	3.4097	8.1958	1.0870	8.5622	2.1615	8.9852	4.9678	6.2833	2.4978	7.1209	4.3099	8.7787		9.3869	2.4875	10.0626
H22	4.8128	4.6557	6.2331	3.4021	6.7963	3.8818	7.2432	2.1511	8.1958	3.4097	8.5622	1.0870	8.9852	2.1615	6.2833	4.9678	7.1209	2.4978	8.7787	4.3099	9.3869		10.0626	2.4875
H23	5.3132	5.9947	3.8815	7.3951	3.4064	8.3056	3.4112	8.0488	2.1583	9.6678	2.1622	9.4418	1.0870	10.1761	4.3189	8.0520	4.3176	7.5916	2.4902	10.4292	2.4875	10.0626		11.2593
H24	5.9947	5.3132	7.3951	3.8815	8.3056	3.4064	8.0488	3.4112	9.6678	2.1583	9.4418	2.1622	10.1761	1.0870	8.0520	4.3189	7.5916	4.3176	10.4292	2.4902	10.0626	2.4875	11.2593

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	114.124	N1	C3	C5	115.258
N1	C3	C7	124.379	N2	N1	C3	114.124
N2	C4	C6	115.258	N2	C4	C8	124.379
C3	C5	C9	120.060	C3	C5	H15	118.433
C3	C7	C11	119.332	C3	C7	H17	119.255
C4	C6	C10	120.060	C4	C6	H16	118.433
C4	C8	C12	119.332	C4	C8	H18	119.255
C5	C3	C7	120.363	C5	C9	C13	119.791
C5	C9	H19	119.945	C6	C4	C8	120.363
C6	C10	C14	119.791	C6	C10	H20	119.945
C7	C11	C13	120.467	C7	C11	H21	119.670
C8	C12	C14	120.467	C8	C12	H22	119.670
C9	C5	H15	121.506	C9	C13	C11	119.987
C9	C13	H23	120.077	C10	C6	H16	121.506
C10	C14	C12	119.987	C10	C14	H24	120.077
C11	C7	H17	121.413	C11	C13	H23	119.936
C12	C8	H18	121.413	C12	C14	H24	119.936
C13	C9	H19	120.263	C13	C11	H21	119.863
C14	C10	H20	120.263	C14	C12	H22	119.863

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: QCISD/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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C12H10N2 (azobenzene)

using model chemistry: QCISD/6-311G**

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)