CCCBDB calculation results Page

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

Energy calculated at QCISD/6-31G(2df,p)

	hartrees
Energy at 0K	-571.375223
Energy at 298.15K
HF Energy	-569.149291
Nuclear repulsion energy	751.000178

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/6-31G(2df,p)

Rotational Constants (cm^-1) from geometry optimized at QCISD/6-31G(2df,p)

A	B	C
0.09155	0.00979	0.00884

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

Geometric Data calculated at QCISD/6-31G(2df,p)

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.013	0.624
N2	0.013	-0.624
C3	1.281	1.234
C4	-1.281	-1.234
C5	1.281	2.626
C6	-1.281	-2.626
C7	2.487	0.525
C8	-2.487	-0.525
C9	2.488	3.324
C10	-2.488	-3.324
C11	3.686	1.225
C12	-3.686	-1.225
C13	3.691	2.624
C14	-3.691	-2.624
H15	0.329	3.143
H16	-0.329	-3.143
H17	2.465	-0.557
H18	-2.465	0.557
H19	2.487	4.407
H20	-2.487	-4.407
H21	4.625	0.683
H22	-4.625	-0.683
H23	4.632	3.161
H24	-4.632	-3.161

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		1.2489	1.4305	2.2494	2.3838	3.4890	2.5025	2.7280	3.6800	4.6595	3.7481	4.1126	4.2092	4.9065	2.5417	3.7804	2.7448	2.4524	4.5344	5.6068	4.6386	4.7935	5.2928	5.9719
N2	1.2489		2.2494	1.4305	3.4890	2.3838	2.7280	2.5025	4.6595	3.6800	4.1126	3.7481	4.9065	4.2092	3.7804	2.5417	2.4524	2.7448	5.6068	4.5344	4.7935	4.6386	5.9719	5.2928
C3	1.4305	2.2494		3.5571	1.3924	4.6329	1.3992	4.1585	2.4134	5.9140	2.4055	5.5428	2.7819	6.2927	2.1335	4.6633	2.1463	3.8063	3.3949	6.7836	3.3891	6.2092	3.8658	7.3675
C4	2.2494	1.4305	3.5571		4.6329	1.3924	4.1585	1.3992	5.9140	2.4134	5.5428	2.4055	6.2927	2.7819	4.6633	2.1335	3.8063	2.1463	6.7836	3.3949	6.2092	3.3891	7.3675	3.8658
C5	2.3838	3.4890	1.3924	4.6329		5.8439	2.4230	4.9121	1.3939	7.0432	2.7838	6.2856	2.4099	7.2304	1.0835	5.9895	3.3958	4.2794	2.1508	7.9791	3.8678	6.7698	3.3936	8.2739
C6	3.4890	2.3838	4.6329	1.3924	5.8439		4.9121	2.4230	7.0432	1.3939	6.2856	2.7838	7.2304	2.4099	5.9895	1.0835	4.2794	3.3958	7.9791	2.1508	6.7698	3.8678	8.2739	3.3936
C7	2.5025	2.7280	1.3992	4.1585	2.4230	4.9121		5.0841	2.7989	6.2900	1.3887	6.4170	2.4193	6.9341	3.3932	4.6241	1.0817	4.9520	3.8826	7.0048	2.1436	7.2141	3.3985	8.0170
C8	2.7280	2.5025	4.1585	1.3992	4.9121	2.4230	5.0841		6.2900	2.7989	6.4170	1.3887	6.9341	2.4193	4.6241	3.3932	4.9520	1.0817	7.0048	3.8826	7.2141	2.1436	8.0170	3.3985
C9	3.6800	4.6595	2.4134	5.9140	1.3939	7.0432	2.7989	6.2900		8.3034	2.4168	7.6691	1.3920	8.5760	2.1668	7.0534	3.8804	5.6731	1.0837	9.1933	3.3975	8.1636	2.1505	9.6305
C10	4.6595	3.6800	5.9140	2.4134	7.0432	1.3939	6.2900	2.7989	8.3034		7.6691	2.4168	8.5760	1.3920	7.0534	2.1668	5.6731	3.8804	9.1933	1.0837	8.1636	3.3975	9.6305	2.1505
C11	3.7481	4.1126	2.4055	5.5428	2.7838	6.2856	1.3887	6.4170	2.4168	7.6691		7.7695	1.3984	8.3209	3.8669	5.9331	2.1605	6.1873	3.4009	8.3566	1.0840	8.5277	2.1544	9.4042
C12	4.1126	3.7481	5.5428	2.4055	6.2856	2.7838	6.4170	1.3887	7.6691	2.4168	7.7695		8.3209	1.3984	5.9331	3.8669	6.1873	2.1605	8.3566	3.4009	8.5277	1.0840	9.4042	2.1544
C13	4.2092	4.9065	2.7819	6.2927	2.4099	7.2304	2.4193	6.9341	1.3920	8.5760	1.3984	8.3209		9.0566	3.4021	7.0291	3.4084	6.4933	2.1524	9.3592	2.1539	8.9491	1.0839	10.1358
C14	4.9065	4.2092	6.2927	2.7819	7.2304	2.4099	6.9341	2.4193	8.5760	1.3920	8.3209	1.3984	9.0566		7.0291	3.4021	6.4933	3.4084	9.3592	2.1524	8.9491	2.1539	10.1358	1.0839
H15	2.5417	3.7804	2.1335	4.6633	1.0835	5.9895	3.3932	4.6241	2.1668	7.0534	3.8669	5.9331	3.4021	7.0291		6.3201	4.2719	3.8068	2.5011	8.0581	4.9509	6.2589	4.3036	8.0218
H16	3.7804	2.5417	4.6633	2.1335	5.9895	1.0835	4.6241	3.3932	7.0534	2.1668	5.9331	3.8669	7.0291	3.4021	6.3201		3.8068	4.2719	8.0581	2.5011	6.2589	4.9509	8.0218	4.3036
H17	2.7448	2.4524	2.1463	3.8063	3.3958	4.2794	1.0817	4.9520	3.8804	5.6731	2.1605	6.1873	3.4084	6.4933	4.2719	3.8068		5.0534	4.9641	6.2724	2.4906	7.0908	4.3033	7.5596
H18	2.4524	2.7448	3.8063	2.1463	4.2794	3.3958	4.9520	1.0817	5.6731	3.8804	6.1873	2.1605	6.4933	3.4084	3.8068	4.2719	5.0534		6.2724	4.9641	7.0908	2.4906	7.5596	4.3033
H19	4.5344	5.6068	3.3949	6.7836	2.1508	7.9791	3.8826	7.0048	1.0837	9.1933	3.4009	8.3566	2.1524	9.3592	2.5011	8.0581	4.9641	6.2724		10.1210	4.2949	8.7455	2.4814	10.3902
H20	5.6068	4.5344	6.7836	3.3949	7.9791	2.1508	7.0048	3.8826	9.1933	1.0837	8.3566	3.4009	9.3592	2.1524	8.0581	2.5011	6.2724	4.9641	10.1210		8.7455	4.2949	10.3902	2.4814
H21	4.6386	4.7935	3.3891	6.2092	3.8678	6.7698	2.1436	7.2141	3.3975	8.1636	1.0840	8.5277	2.1539	8.9491	4.9509	6.2589	2.4906	7.0908	4.2949	8.7455		9.3503	2.4782	10.0235
H22	4.7935	4.6386	6.2092	3.3891	6.7698	3.8678	7.2141	2.1436	8.1636	3.3975	8.5277	1.0840	8.9491	2.1539	6.2589	4.9509	7.0908	2.4906	8.7455	4.2949	9.3503		10.0235	2.4782
H23	5.2928	5.9719	3.8658	7.3675	3.3936	8.2739	3.3985	8.0170	2.1505	9.6305	2.1544	9.4042	1.0839	10.1358	4.3036	8.0218	4.3033	7.5596	2.4814	10.3902	2.4782	10.0235		11.2159
H24	5.9719	5.2928	7.3675	3.8658	8.2739	3.3936	8.0170	3.3985	9.6305	2.1505	9.4042	2.1544	10.1358	1.0839	8.0218	4.3036	7.5596	4.3033	10.3902	2.4814	10.0235	2.4782	11.2159

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	114.006	N1	C3	C5	115.217
N1	C3	C7	124.341	N2	N1	C3	114.006
N2	C4	C6	115.217	N2	C4	C8	124.341
C3	C5	C9	120.027	C3	C5	H15	118.483
C3	C7	C11	119.274	C3	C7	H17	119.242
C4	C6	C10	120.027	C4	C6	H16	118.483
C4	C8	C12	119.274	C4	C8	H18	119.242
C5	C3	C7	120.442	C5	C9	C13	119.771
C5	C9	H19	119.961	C6	C4	C8	120.442
C6	C10	C14	119.771	C6	C10	H20	119.961
C7	C11	C13	120.465	C7	C11	H21	119.689
C8	C12	C14	120.465	C8	C12	H22	119.689
C9	C5	H15	121.490	C9	C13	C11	120.020
C9	C13	H23	120.077	C10	C6	H16	121.490
C10	C14	C12	120.020	C10	C14	H24	120.077
C11	C7	H17	121.485	C11	C13	H23	119.903
C12	C8	H18	121.485	C12	C14	H24	119.903
C13	C9	H19	120.268	C13	C11	H21	119.846
C14	C10	H20	120.268	C14	C12	H22	119.846

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: QCISD/6-31G(2df,p)

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. 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
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for C12H10N2 (azobenzene)

using model chemistry: QCISD/6-31G(2df,p)

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)