CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULL/6-31G**

	hartrees
Energy at 0K	-572.193189
Energy at 298.15K	-572.204506
HF Energy	-571.540667
Nuclear repulsion energy	750.032524

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 B2PLYP=FULL/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3263	3263	0.00
2	A_g	3249	3249	0.00
3	A_g	3239	3239	0.00
4	A_g	3229	3229	0.00
5	A_g	3219	3219	0.00
6	A_g	1664	1664	0.00
7	A_g	1655	1655	0.00
8	A_g	1545	1545	0.00
9	A_g	1525	1525	0.00
10	A_g	1489	1489	0.00
11	A_g	1397	1397	0.00
12	A_g	1355	1355	0.00
13	A_g	1222	1222	0.00
14	A_g	1197	1197	0.00
15	A_g	1181	1181	0.00
16	A_g	1109	1109	0.00
17	A_g	1053	1053	0.00
18	A_g	1022	1022	0.00
19	A_g	942	942	0.00
20	A_g	685	685	0.00
21	A_g	628	628	0.00
22	A_g	308	308	0.00
23	A_g	226	226	0.00
24	A_u	980	980	0.14
25	A_u	972	972	0.01
26	A_u	939	939	6.86
27	A_u	863	863	0.01
28	A_u	783	783	86.55
29	A_u	681	681	33.92
30	A_u	552	552	6.24
31	A_u	414	414	0.02
32	A_u	307	307	0.74
33	A_u	64	64	1.19
34	A_u	23	23	0.03
35	B_g	980	980	0.00
36	B_g	972	972	0.00
37	B_g	937	937	0.00
38	B_g	864	864	0.00
39	B_g	769	769	0.00
40	B_g	665	665	0.00
41	B_g	484	484	0.00
42	B_g	417	417	0.00
43	B_g	252	252	0.00
44	B_g	95	95	0.00
45	B_u	3263	3263	8.31
46	B_u	3249	3249	35.04
47	B_u	3239	3239	44.36
48	B_u	3229	3229	21.06
49	B_u	3219	3219	2.05
50	B_u	1664	1664	2.11
51	B_u	1650	1650	5.10
52	B_u	1539	1539	11.03
53	B_u	1505	1505	12.66
54	B_u	1394	1394	8.38
55	B_u	1349	1349	2.62
56	B_u	1269	1269	23.53
57	B_u	1197	1197	0.14
58	B_u	1190	1190	33.61
59	B_u	1113	1113	10.86
60	B_u	1053	1053	10.00
61	B_u	1021	1021	3.66
62	B_u	842	842	0.21
63	B_u	634	634	0.61
64	B_u	548	548	5.84
65	B_u	532	532	23.67
66	B_u	87	87	1.81

Unscaled Zero Point Vibrational Energy (zpe) 42095.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 42095.8 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 B2PLYP=FULL/6-31G**

A	B	C
0.09120	0.00976	0.00882

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

Geometric Data calculated at B2PLYP=FULL/6-31G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.008	0.633
N2	0.008	-0.633
C3	1.279	1.234
C4	-1.279	-1.234
C5	1.283	2.632
C6	-1.283	-2.632
C7	2.490	0.525
C8	-2.490	-0.525
C9	2.490	3.328
C10	-2.490	-3.328
C11	3.690	1.225
C12	-3.690	-1.225
C13	3.695	2.625
C14	-3.695	-2.625
H15	0.331	3.148
H16	-0.331	-3.148
H17	2.463	-0.556
H18	-2.463	0.556
H19	2.492	4.411
H20	-2.492	-4.411
H21	4.629	0.684
H22	-4.629	-0.684
H23	4.636	3.162
H24	-4.636	-3.162

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		1.2653	1.4201	2.2577	2.3802	3.5051	2.5007	2.7390	3.6749	4.6740	3.7455	4.1245	4.2052	4.9202	2.5380	3.7943	2.7425	2.4567	4.5303	5.6219	4.6371	4.8047	5.2883	5.9850
N2	1.2653		2.2577	1.4201	3.5051	2.3802	2.7390	2.5007	4.6740	3.6749	4.1245	3.7455	4.9202	4.2052	3.7943	2.5380	2.4567	2.7425	5.6219	4.5303	4.8047	4.6371	5.9850	5.2883
C3	1.4201	2.2577		3.5535	1.3989	4.6376	1.4037	4.1591	2.4194	5.9170	2.4117	5.5441	2.7885	6.2952	2.1363	4.6677	2.1463	3.8030	3.4009	6.7879	3.3950	6.2109	3.8719	7.3694
C4	2.2577	1.4201	3.5535		4.6376	1.3989	4.1591	1.4037	5.9170	2.4194	5.5441	2.4117	6.2952	2.7885	4.6677	2.1363	3.8030	2.1463	6.7879	3.4009	6.2109	3.3950	7.3694	3.8719
C5	2.3802	3.5051	1.3989	4.6376		5.8567	2.4290	4.9199	1.3934	7.0540	2.7886	6.2939	2.4124	7.2403	1.0828	6.0013	3.4001	4.2832	2.1504	7.9909	3.8721	6.7783	3.3949	8.2832
C6	3.5051	2.3802	4.6376	1.3989	5.8567		4.9199	2.4290	7.0540	1.3934	6.2939	2.7886	7.2403	2.4124	6.0013	1.0828	4.2832	3.4001	7.9909	2.1504	6.7783	3.8721	8.2832	3.3949
C7	2.5007	2.7390	1.4037	4.1591	2.4290	4.9199		5.0903	2.8028	6.2968	1.3894	6.4238	2.4213	6.9415	3.3979	4.6311	1.0813	4.9540	3.8859	7.0131	2.1443	7.2212	3.3999	8.0238
C8	2.7390	2.5007	4.1591	1.4037	4.9199	2.4290	5.0903		6.2968	2.8028	6.4238	1.3894	6.9415	2.4213	4.6311	3.3979	4.9540	1.0813	7.0131	3.8859	7.2212	2.1443	8.0238	3.3999
C9	3.6749	4.6740	2.4194	5.9170	1.3934	7.0540	2.8028	6.2968		8.3127	2.4209	7.6766	1.3947	8.5847	2.1672	7.0634	3.8839	5.6764	1.0831	9.2036	3.4006	8.1716	2.1522	9.6387
C10	4.6740	3.6749	5.9170	2.4194	7.0540	1.3934	6.2968	2.8028	8.3127		7.6766	2.4209	8.5847	1.3947	7.0634	2.1672	5.6764	3.8839	9.2036	1.0831	8.1716	3.4006	9.6387	2.1522
C11	3.7455	4.1245	2.4117	5.5441	2.7886	6.2939	1.3894	6.4238	2.4209	7.6766		7.7769	1.3999	8.3290	3.8711	5.9407	2.1630	6.1901	3.4036	8.3656	1.0835	8.5354	2.1555	9.4117
C12	4.1245	3.7455	5.5441	2.4117	6.2939	2.7886	6.4238	1.3894	7.6766	2.4209	7.7769		8.3290	1.3999	5.9407	3.8711	6.1901	2.1630	8.3656	3.4036	8.5354	1.0835	9.4117	2.1555
C13	4.2052	4.9202	2.7885	6.2952	2.4124	7.2403	2.4213	6.9415	1.3947	8.5847	1.3999	8.3290		9.0655	3.4050	7.0381	3.4114	6.4970	2.1533	9.3693	2.1543	8.9576	1.0834	10.1442
C14	4.9202	4.2052	6.2952	2.7885	7.2403	2.4124	6.9415	2.4213	8.5847	1.3947	8.3290	1.3999	9.0655		7.0381	3.4050	6.4970	3.4114	9.3693	2.1533	8.9576	2.1543	10.1442	1.0834
H15	2.5380	3.7943	2.1363	4.6677	1.0828	6.0013	3.3979	4.6311	2.1672	7.0634	3.8711	5.9407	3.4050	7.0381		6.3305	4.2743	3.8111	2.5031	8.0685	4.9546	6.2672	4.3056	8.0303
H16	3.7943	2.5380	4.6677	2.1363	6.0013	1.0828	4.6311	3.3979	7.0634	2.1672	5.9407	3.8711	7.0381	3.4050	6.3305		3.8111	4.2743	8.0685	2.5031	6.2672	4.9546	8.0303	4.3056
H17	2.7425	2.4567	2.1463	3.8030	3.4001	4.2832	1.0813	4.9540	3.8839	5.6764	2.1630	6.1901	3.4114	6.4970	4.2743	3.8111		5.0510	4.9670	6.2780	2.4952	7.0935	4.3065	7.5628
H18	2.4567	2.7425	3.8030	2.1463	4.2832	3.4001	4.9540	1.0813	5.6764	3.8839	6.1901	2.1630	6.4970	3.4114	3.8111	4.2743	5.0510		6.2780	4.9670	7.0935	2.4952	7.5628	4.3065
H19	4.5303	5.6219	3.4009	6.7879	2.1504	7.9909	3.8859	7.0131	1.0831	9.2036	3.4036	8.3656	2.1533	9.3693	2.5031	8.0685	4.9670	6.2780		10.1319	4.2963	8.7554	2.4814	10.3998
H20	5.6219	4.5303	6.7879	3.4009	7.9909	2.1504	7.0131	3.8859	9.2036	1.0831	8.3656	3.4036	9.3693	2.1533	8.0685	2.5031	6.2780	4.9670	10.1319		8.7554	4.2963	10.3998	2.4814
H21	4.6371	4.8047	3.3950	6.2109	3.8721	6.7783	2.1443	7.2212	3.4006	8.1716	1.0835	8.5354	2.1543	8.9576	4.9546	6.2672	2.4952	7.0935	4.2963	8.7554		9.3582	2.4785	10.0315
H22	4.8047	4.6371	6.2109	3.3950	6.7783	3.8721	7.2212	2.1443	8.1716	3.4006	8.5354	1.0835	8.9576	2.1543	6.2672	4.9546	7.0935	2.4952	8.7554	4.2963	9.3582		10.0315	2.4785
H23	5.2883	5.9850	3.8719	7.3694	3.3949	8.2832	3.3999	8.0238	2.1522	9.6387	2.1555	9.4117	1.0834	10.1442	4.3056	8.0303	4.3065	7.5628	2.4814	10.3998	2.4785	10.0315		11.2237
H24	5.9850	5.2883	7.3694	3.8719	8.2832	3.3949	8.0238	3.3999	9.6387	2.1522	9.4117	2.1555	10.1442	1.0834	8.0303	4.3056	7.5628	4.3065	10.3998	2.4814	10.0315	2.4785	11.2237

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	114.311	N1	C3	C5	115.202
N1	C3	C7	124.644	N2	N1	C3	114.311
N2	C4	C6	115.202	N2	C4	C8	124.644
C3	C5	C9	120.101	C3	C5	H15	118.263
C3	C7	C11	119.408	C3	C7	H17	118.896
C4	C6	C10	120.101	C4	C6	H16	118.263
C4	C8	C12	119.408	C4	C8	H18	118.896
C5	C3	C7	120.154	C5	C9	C13	119.821
C5	C9	H19	120.010	C6	C4	C8	120.154
C6	C10	C14	119.821	C6	C10	H20	120.010
C7	C11	C13	120.468	C7	C11	H21	119.747
C8	C12	C14	120.468	C8	C12	H22	119.747
C9	C5	H15	121.636	C9	C13	C11	120.048
C9	C13	H23	120.038	C10	C6	H16	121.636
C10	C14	C12	120.048	C10	C14	H24	120.038
C11	C7	H17	121.696	C11	C13	H23	119.914
C12	C8	H18	121.696	C12	C14	H24	119.914
C13	C9	H19	120.169	C13	C11	H21	119.785
C14	C10	H20	120.169	C14	C12	H22	119.785

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: B2PLYP=FULL/6-31G**

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: B2PLYP=FULL/6-31G**

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)