CCCBDB calculation results Page

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

Energy calculated at LSDA/6-31G**

	hartrees
Energy at 0K	-569.531738
Energy at 298.15K	-569.542902
HF Energy	-569.531738
Nuclear repulsion energy	754.195113

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 LSDA/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3146	3087	0.00
2	A_g	3144	3085	0.00
3	A_g	3136	3077	0.00
4	A_g	3128	3070	0.00
5	A_g	3119	3060	0.00
6	A_g	1649	1619	0.00
7	A_g	1631	1601	0.00
8	A_g	1533	1504	0.00
9	A_g	1474	1446	0.00
10	A_g	1459	1432	0.00
11	A_g	1436	1409	0.00
12	A_g	1282	1258	0.00
13	A_g	1215	1192	0.00
14	A_g	1142	1120	0.00
15	A_g	1131	1110	0.00
16	A_g	1063	1043	0.00
17	A_g	1029	1010	0.00
18	A_g	995	976	0.00
19	A_g	929	912	0.00
20	A_g	667	654	0.00
21	A_g	606	594	0.00
22	A_g	304	298	0.00
23	A_g	224	220	0.00
24	A_u	977	958	1.35
25	A_u	953	935	0.04
26	A_u	923	906	8.38
27	A_u	834	819	0.00
28	A_u	781	767	47.87
29	A_u	685	673	68.74
30	A_u	543	532	9.12
31	A_u	405	397	0.00
32	A_u	298	292	0.66
33	A_u	63	62	1.42
34	A_u	30	29	0.07
35	B_g	976	958	0.00
36	B_g	953	935	0.00
37	B_g	917	900	0.00
38	B_g	835	820	0.00
39	B_g	761	746	0.00
40	B_g	681	668	0.00
41	B_g	477	468	0.00
42	B_g	409	401	0.00
43	B_g	256	251	0.00
44	B_g	110	108	0.00
45	B_u	3146	3087	30.45
46	B_u	3143	3084	9.66
47	B_u	3136	3077	8.28
48	B_u	3128	3070	9.18
49	B_u	3118	3060	3.52
50	B_u	1646	1616	7.03
51	B_u	1627	1596	4.22
52	B_u	1492	1464	8.46
53	B_u	1462	1435	19.11
54	B_u	1430	1404	3.15
55	B_u	1284	1260	21.52
56	B_u	1268	1245	18.50
57	B_u	1142	1120	0.63
58	B_u	1128	1106	28.05
59	B_u	1066	1047	22.43
60	B_u	1026	1007	17.60
61	B_u	993	975	7.26
62	B_u	839	824	1.80
63	B_u	614	602	1.00
64	B_u	534	524	4.69
65	B_u	522	513	22.81
66	B_u	85	83	1.81

Unscaled Zero Point Vibrational Energy (zpe) 41067.4 cm^-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 40299.5 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 LSDA/6-31G**

A	B	C
0.09150	0.00994	0.00897

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

Geometric Data calculated at LSDA/6-31G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.013	0.631
N2	0.013	-0.631
C3	1.247	1.235
C4	-1.247	-1.235
C5	1.251	2.630
C6	-1.251	-2.630
C7	2.454	0.527
C8	-2.454	-0.527
C9	2.454	3.320
C10	-2.454	-3.320
C11	3.650	1.221
C12	-3.650	-1.221
C13	3.654	2.617
C14	-3.654	-2.617
H15	0.282	3.140
H16	-0.282	-3.140
H17	2.398	-0.567
H18	-2.398	0.567
H19	2.459	4.415
H20	-2.459	-4.415
H21	4.599	0.674
H22	-4.599	-0.674
H23	4.605	3.159
H24	-4.605	-3.159

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		1.2629	1.3971	2.2369	2.3652	3.4885	2.4696	2.7018	3.6495	4.6448	3.7099	4.0810	4.1699	4.8789	2.5263	3.7811	2.6928	2.3860	4.5197	5.6079	4.6125	4.7681	5.2651	5.9545
N2	1.2629		2.2369	1.3971	3.4885	2.3652	2.7018	2.4696	4.6448	3.6495	4.0810	3.7099	4.8789	4.1699	3.7811	2.5263	2.3860	2.6928	5.6079	4.5197	4.7681	4.6125	5.9545	5.2651
C3	1.3971	2.2369		3.5095	1.3955	4.6019	1.3993	4.0990	2.4099	5.8691	2.4027	5.4778	2.7754	6.2330	2.1360	4.6343	2.1381	3.7059	3.4037	6.7566	3.3986	6.1498	3.8708	7.3182
C4	2.2369	1.3971	3.5095		4.6019	1.3955	4.0990	1.3993	5.8691	2.4099	5.4778	2.4027	6.2330	2.7754	4.6343	2.1360	3.7059	2.1381	6.7566	3.4037	6.1498	3.3986	7.3182	3.8708
C5	2.3652	3.4885	1.3955	4.6019		5.8252	2.4228	4.8680	1.3868	7.0099	2.7816	6.2329	2.4023	7.1826	1.0953	5.9706	3.3967	4.1923	2.1551	7.9624	3.8773	6.7191	3.3955	8.2351
C6	3.4885	2.3652	4.6019	1.3955	5.8252		4.8680	2.4228	7.0099	1.3868	6.2329	2.7816	7.1826	2.4023	5.9706	1.0953	4.1923	3.3967	7.9624	2.1551	6.7191	3.8773	8.2351	3.3955
C7	2.4696	2.7018	1.3993	4.0990	2.4228	4.8680		5.0202	2.7935	6.2364	1.3823	6.3491	2.4097	6.8694	3.3982	4.5755	1.0955	4.8526	3.8885	6.9685	2.1500	7.1548	3.3995	7.9640
C8	2.7018	2.4696	4.0990	1.3993	4.8680	2.4228	5.0202		6.2364	2.7935	6.3491	1.3823	6.8694	2.4097	4.5755	3.3982	4.8526	1.0955	6.9685	3.8885	7.1548	2.1500	7.9640	3.3995
C9	3.6495	4.6448	2.4099	5.8691	1.3868	7.0099	2.7935	6.2364		8.2578	2.4161	7.6078	1.3906	8.5180	2.1795	7.0162	3.8880	5.5791	1.0950	9.1638	3.4064	8.1058	2.1573	9.5823
C10	4.6448	3.6495	5.8691	2.4099	7.0099	1.3868	6.2364	2.7935	8.2578		7.6078	2.4161	8.5180	1.3906	7.0162	2.1795	5.5791	3.8880	9.1638	1.0950	8.1058	3.4064	9.5823	2.1573
C11	3.7099	4.0810	2.4027	5.4778	2.7816	6.2329	1.3823	6.3491	2.4161	7.6078		7.6968	1.3960	8.2502	3.8761	5.8718	2.1824	6.0831	3.4094	8.3111	1.0956	8.4636	2.1611	9.3450
C12	4.0810	3.7099	5.4778	2.4027	6.2329	2.7816	6.3491	1.3823	7.6078	2.4161	7.6968		8.2502	1.3960	5.8718	3.8761	6.0831	2.1824	8.3111	3.4094	8.4636	1.0956	9.3450	2.1611
C13	4.1699	4.8789	2.7754	6.2330	2.4023	7.1826	2.4097	6.8694	1.3906	8.5180	1.3960	8.2502		8.9883	3.4119	6.9739	3.4226	6.3896	2.1594	9.3172	2.1606	8.8848	1.0954	10.0784
C14	4.8789	4.1699	6.2330	2.7754	7.1826	2.4023	6.8694	2.4097	8.5180	1.3906	8.2502	1.3960	8.9883		6.9739	3.4119	6.3896	3.4226	9.3172	2.1594	8.8848	2.1606	10.0784	1.0954
H15	2.5263	3.7811	2.1360	4.6343	1.0953	5.9706	3.3982	4.5755	2.1795	7.0162	3.8761	5.8718	3.4119	6.9739		6.3058	4.2688	3.7156	2.5223	8.0373	4.9718	6.1948	4.3234	7.9731
H16	3.7811	2.5263	4.6343	2.1360	5.9706	1.0953	4.5755	3.3982	7.0162	2.1795	5.8718	3.8761	6.9739	3.4119	6.3058		3.7156	4.2688	8.0373	2.5223	6.1948	4.9718	7.9731	4.3234
H17	2.6928	2.3860	2.1381	3.7059	3.3967	4.1923	1.0955	4.8526	3.8880	5.5791	2.1824	6.0831	3.4226	6.3896	4.2688	3.7156		4.9289	4.9829	6.1965	2.5267	6.9982	4.3309	7.4679
H18	2.3860	2.6928	3.7059	2.1381	4.1923	3.3967	4.8526	1.0955	5.5791	3.8880	6.0831	2.1824	6.3896	3.4226	3.7156	4.2688	4.9289		6.1965	4.9829	6.9982	2.5267	7.4679	4.3309
H19	4.5197	5.6079	3.4037	6.7566	2.1551	7.9624	3.8885	6.9685	1.0950	9.1638	3.4094	8.3111	2.1594	9.3172	2.5223	8.0373	4.9829	6.1965		10.1073	4.3104	8.7012	2.4875	10.3571
H20	5.6079	4.5197	6.7566	3.4037	7.9624	2.1551	6.9685	3.8885	9.1638	1.0950	8.3111	3.4094	9.3172	2.1594	8.0373	2.5223	6.1965	4.9829	10.1073		8.7012	4.3104	10.3571	2.4875
H21	4.6125	4.7681	3.3986	6.1498	3.8773	6.7191	2.1500	7.1548	3.4064	8.1058	1.0956	8.4636	2.1606	8.8848	4.9718	6.1948	2.5267	6.9982	4.3104	8.7012		9.2965	2.4850	9.9708
H22	4.7681	4.6125	6.1498	3.3986	6.7191	3.8773	7.1548	2.1500	8.1058	3.4064	8.4636	1.0956	8.8848	2.1606	6.1948	4.9718	6.9982	2.5267	8.7012	4.3104	9.2965		9.9708	2.4850
H23	5.2651	5.9545	3.8708	7.3182	3.3955	8.2351	3.3995	7.9640	2.1573	9.5823	2.1611	9.3450	1.0954	10.0784	4.3234	7.9731	4.3309	7.4679	2.4875	10.3571	2.4850	9.9708		11.1696
H24	5.9545	5.2651	7.3182	3.8708	8.2351	3.3955	7.9640	3.3995	9.5823	2.1573	9.3450	2.1611	10.0784	1.0954	7.9731	4.3234	7.4679	4.3309	10.3571	2.4875	9.9708	2.4850	11.1696

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	114.385	N1	C3	C5	115.761
N1	C3	C7	124.039	N2	N1	C3	114.385
N2	C4	C6	115.761	N2	C4	C8	124.039
C3	C5	C9	120.034	C3	C5	H15	117.581
C3	C7	C11	119.485	C3	C7	H17	117.455
C4	C6	C10	120.034	C4	C6	H16	117.581
C4	C8	C12	119.485	C4	C8	H18	117.455
C5	C3	C7	120.200	C5	C9	C13	119.754
C5	C9	H19	120.079	C6	C4	C8	120.200
C6	C10	C14	119.754	C6	C10	H20	120.079
C7	C11	C13	120.301	C7	C11	H21	119.931
C8	C12	C14	120.301	C8	C12	H22	119.931
C9	C5	H15	122.385	C9	C13	C11	120.226
C9	C13	H23	119.938	C10	C6	H16	122.385
C10	C14	C12	120.226	C10	C14	H24	119.938
C11	C7	H17	123.060	C11	C13	H23	119.837
C12	C8	H18	123.060	C12	C14	H24	119.837
C13	C9	H19	120.167	C13	C11	H21	119.768
C14	C10	H20	120.167	C14	C12	H22	119.768

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G** Charges (e)

Number	Element	Mulliken
1	N	-0.286
2	N	-0.286
3	C	0.205
4	C	0.205
5	C	-0.099
6	C	-0.099
7	C	-0.063
8	C	-0.063
9	C	-0.132
10	C	-0.132
11	C	-0.146
12	C	-0.146
13	C	-0.101
14	C	-0.101
15	H	0.125
16	H	0.125
17	H	0.133
18	H	0.133
19	H	0.122
20	H	0.122
21	H	0.123
22	H	0.123
23	H	0.121
24	H	0.121

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-64.988	5.449	0.000
y	5.449	-67.456	0.000
z	0.000	0.000	-84.712

Traceless
	x	y	z
x	11.096	5.449	0.000
y	5.449	7.395	0.000
z	0.000	0.000	-18.490

Polar
3z²-r²	-36.981
x²-y²	2.467
xy	5.449
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	36.459	12.550	0.000
y	12.550	31.297	0.000
z	0.000	0.000	6.836

<r²> (average value of r²) Å²

<r²>	1078.510
(<r²>)^1/2	32.841

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: LSDA/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: LSDA/6-31G**

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)