CCCBDB calculation results Page

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

Energy calculated at CBS-Q

	hartrees
Energy at 0K	-571.735832
Energy at 298.15K	-571.723942
HF Energy	-569.091267
Nuclear repulsion energy	754.410107

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 CBS-Q

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3405	3405	0.00
2	A_g	3382	3382	0.00
3	A_g	3370	3370	0.00
4	A_g	3357	3357	0.00
5	A_g	3344	3344	0.00
6	A_g	1885	1885	0.00
7	A_g	1797	1797	0.00
8	A_g	1783	1783	0.00
9	A_g	1650	1650	0.00
10	A_g	1613	1613	0.00
11	A_g	1457	1457	0.00
12	A_g	1349	1349	0.00
13	A_g	1306	1306	0.00
14	A_g	1274	1274	0.00
15	A_g	1224	1224	0.00
16	A_g	1174	1174	0.00
17	A_g	1120	1120	0.00
18	A_g	1087	1087	0.00
19	A_g	1006	1006	0.00
20	A_g	730	730	0.00
21	A_g	670	670	0.00
22	A_g	326	326	0.00
23	A_g	240	240	0.00
24	A_u	1114	1114	0.80
25	A_u	1096	1096	0.02
26	A_u	1054	1054	10.88
27	A_u	950	950	0.01
28	A_u	873	873	78.82
29	A_u	767	767	70.36
30	A_u	613	613	10.92
31	A_u	457	457	0.05
32	A_u	341	341	0.70
33	A_u	70	70	1.14
34	A_u	23	23	0.02
35	B_g	1114	1114	0.00
36	B_g	1096	1096	0.00
37	B_g	1049	1049	0.00
38	B_g	951	951	0.00
39	B_g	852	852	0.00
40	B_g	758	758	0.00
41	B_g	536	536	0.00
42	B_g	460	460	0.00
43	B_g	281	281	0.00
44	B_g	102	102	0.00
45	B_u	3405	3405	7.00
46	B_u	3382	3382	36.33
47	B_u	3370	3370	76.20
48	B_u	3357	3357	31.41
49	B_u	3344	3344	0.79
50	B_u	1804	1804	2.63
51	B_u	1785	1785	5.75
52	B_u	1658	1658	33.51
53	B_u	1609	1609	16.49
54	B_u	1450	1450	2.75
55	B_u	1363	1363	2.03
56	B_u	1333	1333	11.52
57	B_u	1274	1274	12.98
58	B_u	1218	1218	21.67
59	B_u	1176	1176	3.46
60	B_u	1121	1121	7.21
61	B_u	1086	1086	1.53
62	B_u	893	893	2.06
63	B_u	676	676	0.61
64	B_u	582	582	3.72
65	B_u	566	566	26.91
66	B_u	91	91	1.69

Unscaled Zero Point Vibrational Energy (zpe) 44823.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 44823.7 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 CBS-Q

A	B	C
0.09032	0.00974	0.00879

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

Geometric Data calculated at CBS-Q

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	0.003	0.609
N2	-0.003	-0.609
C3	1.285	1.221
C4	-1.285	-1.221
C5	1.284	2.608
C6	-1.284	-2.608
C7	2.492	0.523
C8	-2.492	-0.523
C9	2.484	3.307
C10	-2.484	-3.307
C11	3.684	1.223
C12	-3.684	-1.223
C13	3.684	2.616
C14	-3.684	-2.616
H15	0.339	3.124
H16	-0.339	-3.124
H17	2.484	-0.552
H18	-2.484	0.552
H19	2.478	4.385
H20	-2.478	-4.385
H21	4.618	0.686
H22	-4.618	-0.686
H23	4.618	3.154
H24	-4.618	-3.154

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		1.2174	1.4210	2.2375	2.3745	3.4644	2.4908	2.7395	3.6654	4.6385	3.7317	4.1166	4.1923	4.8976	2.5379	3.7486	2.7390	2.4871	4.5149	5.5758	4.6163	4.7994	5.2703	5.9588
N2	1.2174		2.2375	1.4210	3.4644	2.3745	2.7395	2.4908	4.6385	3.6654	4.1166	3.7317	4.8976	4.1923	3.7486	2.5379	2.4871	2.7390	5.5758	4.5149	4.7994	4.6163	5.9588	5.2703
C3	1.4210	2.2375		3.5452	1.3868	4.6108	1.3943	4.1603	2.4060	5.8912	2.3984	5.5375	2.7745	6.2775	2.1255	4.6387	2.1402	3.8276	3.3814	6.7516	3.3759	6.2041	3.8527	7.3474
C4	2.2375	1.4210	3.5452		4.6108	1.3868	4.1603	1.3943	5.8912	2.4060	5.5375	2.3984	6.2775	2.7745	4.6387	2.1255	3.8276	2.1402	6.7516	3.3814	6.2041	3.3759	7.3474	3.8527
C5	2.3745	3.4644	1.3868	4.6108		5.8136	2.4095	4.9052	1.3883	7.0130	2.7699	6.2736	2.3992	7.2085	1.0772	5.9573	3.3799	4.2921	2.1407	7.9403	3.8481	6.7597	3.3780	8.2481
C6	3.4644	2.3745	4.6108	1.3868	5.8136		4.9052	2.4095	7.0130	1.3883	6.2736	2.7699	7.2085	2.3992	5.9573	1.0772	4.2921	3.3799	7.9403	2.1407	6.7597	3.8481	8.2481	3.3780
C7	2.4908	2.7395	1.3943	4.1603	2.4095	4.9052		5.0927	2.7845	6.2789	1.3823	6.4178	2.4084	6.9274	3.3769	4.6169	1.0750	4.9758	3.8624	6.9844	2.1327	7.2127	3.3826	8.0043
C8	2.7395	2.4908	4.1603	1.3943	4.9052	2.4095	5.0927		6.2789	2.7845	6.4178	1.3823	6.9274	2.4084	4.6169	3.3769	4.9758	1.0750	6.9844	3.8624	7.2127	2.1327	8.0043	3.3826
C9	3.6654	4.6385	2.4060	5.8912	1.3883	7.0130	2.7845	6.2789		8.2717	2.4045	7.6524	1.3850	8.5506	2.1522	7.0235	3.8595	5.6799	1.0779	9.1532	3.3803	8.1478	2.1399	9.6007
C10	4.6385	3.6654	5.8912	2.4060	7.0130	1.3883	6.2789	2.7845	8.2717		7.6524	2.4045	8.5506	1.3850	7.0235	2.1522	5.6799	3.8595	9.1532	1.0779	8.1478	3.3803	9.6007	2.1399
C11	3.7317	4.1166	2.3984	5.5375	2.7699	6.2736	1.3823	6.4178	2.4045	7.6524		7.7629	1.3922	8.3075	3.8469	5.9232	2.1432	6.2036	3.3838	8.3315	1.0782	8.5189	2.1445	9.3849
C12	4.1166	3.7317	5.5375	2.3984	6.2736	2.7699	6.4178	1.3823	7.6524	2.4045	7.7629		8.3075	1.3922	5.9232	3.8469	6.2036	2.1432	8.3315	3.3838	8.5189	1.0782	9.3849	2.1445
C13	4.1923	4.8976	2.7745	6.2775	2.3992	7.2085	2.4084	6.9274	1.3850	8.5506	1.3922	8.3075		9.0356	3.3829	7.0092	3.3876	6.5032	2.1414	9.3257	2.1439	8.9346	1.0782	10.1095
C14	4.8976	4.1923	6.2775	2.7745	7.2085	2.3992	6.9274	2.4084	8.5506	1.3850	8.3075	1.3922	9.0356		7.0092	3.3829	6.5032	3.3876	9.3257	2.1414	8.9346	2.1439	10.1095	1.0782
H15	2.5379	3.7486	2.1255	4.6387	1.0772	5.9573	3.3769	4.6169	2.1522	7.0235	3.8469	5.9232	3.3829	7.0092		6.2852	4.2563	3.8187	2.4824	8.0201	4.9250	6.2529	4.2789	7.9991
H16	3.7486	2.5379	4.6387	2.1255	5.9573	1.0772	4.6169	3.3769	7.0235	2.1522	5.9232	3.8469	7.0092	3.3829	6.2852		3.8187	4.2563	8.0201	2.4824	6.2529	4.9250	7.9991	4.2789
H17	2.7390	2.4871	2.1402	3.8276	3.3799	4.2921	1.0750	4.9758	3.8595	5.6799	2.1432	6.2036	3.3876	6.5032	4.2563	3.8187		5.0886	4.9374	6.2691	2.4682	7.1034	4.2768	7.5630
H18	2.4871	2.7390	3.8276	2.1402	4.2921	3.3799	4.9758	1.0750	5.6799	3.8595	6.2036	2.1432	6.5032	3.3876	3.8187	4.2563	5.0886		6.2691	4.9374	7.1034	2.4682	7.5630	4.2768
H19	4.5149	5.5758	3.3814	6.7516	2.1407	7.9403	3.8624	6.9844	1.0779	9.1532	3.3838	8.3315	2.1414	9.3257	2.4824	8.0201	4.9374	6.2691		10.0730	4.2737	8.7219	2.4694	10.3527
H20	5.5758	4.5149	6.7516	3.3814	7.9403	2.1407	6.9844	3.8624	9.1532	1.0779	8.3315	3.3838	9.3257	2.1414	8.0201	2.4824	6.2691	4.9374	10.0730		8.7219	4.2737	10.3527	2.4694
H21	4.6163	4.7994	3.3759	6.2041	3.8481	6.7597	2.1327	7.2127	3.3803	8.1478	1.0782	8.5189	2.1439	8.9346	4.9250	6.2529	2.4682	7.1034	4.2737	8.7219		9.3384	2.4674	10.0029
H22	4.7994	4.6163	6.2041	3.3759	6.7597	3.8481	7.2127	2.1327	8.1478	3.3803	8.5189	1.0782	8.9346	2.1439	6.2529	4.9250	7.1034	2.4682	8.7219	4.2737	9.3384		10.0029	2.4674
H23	5.2703	5.9588	3.8527	7.3474	3.3780	8.2481	3.3826	8.0043	2.1399	9.6007	2.1445	9.3849	1.0782	10.1095	4.2789	7.9991	4.2768	7.5630	2.4694	10.3527	2.4674	10.0029		11.1842
H24	5.9588	5.2703	7.3474	3.8527	8.2481	3.3780	8.0043	3.3826	9.6007	2.1399	9.3849	2.1445	10.1095	1.0782	7.9991	4.2789	7.5630	4.2768	10.3527	2.4694	10.0029	2.4674	11.1842

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	115.784	N1	C3	C5	115.483
N1	C3	C7	124.435	N2	N1	C3	115.784
N2	C4	C6	115.483	N2	C4	C8	124.435
C3	C5	C9	120.222	C3	C5	H15	118.692
C3	C7	C11	119.488	C3	C7	H17	119.595
C4	C6	C10	120.222	C4	C6	H16	118.692
C4	C8	C12	119.488	C4	C8	H18	119.595
C5	C3	C7	120.082	C5	C9	C13	119.793
C5	C9	H19	119.934	C6	C4	C8	120.082
C6	C10	C14	119.793	C6	C10	H20	119.934
C7	C11	C13	120.463	C7	C11	H21	119.659
C8	C12	C14	120.463	C8	C12	H22	119.659
C9	C5	H15	121.086	C9	C13	C11	119.952
C9	C13	H23	120.111	C10	C6	H16	121.086
C10	C14	C12	119.952	C10	C14	H24	120.111
C11	C7	H17	120.917	C11	C13	H23	119.937
C12	C8	H18	120.917	C12	C14	H24	119.937
C13	C9	H19	120.273	C13	C11	H21	119.878
C14	C10	H20	120.273	C14	C12	H22	119.878

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: CBS-Q

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: CBS-Q

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)