CCCBDB calculation results Page

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

Energy calculated at HF/CEP-31G*

	hartrees
Energy at 0K	-90.967155
Energy at 298.15K	-90.979212
HF Energy	-90.967155
Nuclear repulsion energy	372.345150

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 HF/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3430	3080	0.00
2	A_g	3407	3060	0.00
3	A_g	3395	3049	0.00
4	A_g	3378	3033	0.00
5	A_g	3361	3018	0.00
6	A_g	1871	1680	0.00
7	A_g	1796	1613	0.00
8	A_g	1781	1600	0.00
9	A_g	1637	1470	0.00
10	A_g	1598	1435	0.00
11	A_g	1440	1293	0.00
12	A_g	1369	1229	0.00
13	A_g	1298	1166	0.00
14	A_g	1263	1135	0.00
15	A_g	1225	1100	0.00
16	A_g	1168	1049	0.00
17	A_g	1112	999	0.00
18	A_g	1065	957	0.00
19	A_g	997	895	0.00
20	A_g	710	638	0.00
21	A_g	648	582	0.00
22	A_g	321	288	0.00
23	A_g	237	212	0.00
24	A_u	1122	1007	0.10
25	A_u	1115	1002	0.01
26	A_u	1068	959	12.57
27	A_u	968	869	0.16
28	A_u	883	793	139.72
29	A_u	758	680	85.20
30	A_u	610	548	15.38
31	A_u	447	402	0.06
32	A_u	337	302	0.60
33	A_u	70	63	1.36
34	A_u	26	24	0.02
35	B_g	1122	1007	0.00
36	B_g	1116	1002	0.00
37	B_g	1062	954	0.00
38	B_g	970	871	0.00
39	B_g	866	777	0.00
40	B_g	740	665	0.00
41	B_g	535	480	0.00
42	B_g	450	404	0.00
43	B_g	285	256	0.00
44	B_g	108	97	0.00
45	B_u	3430	3080	15.03
46	B_u	3407	3060	63.59
47	B_u	3395	3049	94.79
48	B_u	3378	3033	37.48
49	B_u	3361	3018	1.65
50	B_u	1803	1619	4.12
51	B_u	1784	1602	3.86
52	B_u	1646	1478	28.77
53	B_u	1594	1431	12.15
54	B_u	1434	1287	1.43
55	B_u	1367	1227	7.58
56	B_u	1341	1205	12.80
57	B_u	1262	1134	9.20
58	B_u	1221	1097	16.04
59	B_u	1171	1052	6.92
60	B_u	1113	1000	9.04
61	B_u	1065	956	1.12
62	B_u	879	789	1.87
63	B_u	654	588	0.87
64	B_u	567	509	0.44
65	B_u	557	500	31.90
66	B_u	90	81	1.76

Unscaled Zero Point Vibrational Energy (zpe) 44840.1 cm^-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 40266.4 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 HF/CEP-31G*

A	B	C
0.09041	0.00968	0.00874

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

Geometric Data calculated at HF/CEP-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.000	0.616
N2	0.000	-0.616
C3	1.292	1.224
C4	-1.292	-1.224
C5	1.293	2.629
C6	-1.293	-2.629
C7	2.511	0.510
C8	-2.511	-0.510
C9	2.511	3.333
C10	-2.511	-3.333
C11	3.719	1.218
C12	-3.719	-1.218
C13	3.724	2.628
C14	-3.724	-2.628
H15	0.350	3.153
H16	-0.350	-3.153
H17	2.504	-0.566
H18	-2.504	0.566
H19	2.508	4.413
H20	-2.508	-4.413
H21	4.654	0.677
H22	-4.654	-0.677
H23	4.662	3.164
H24	-4.662	-3.164

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		1.2312	1.4281	2.2472	2.3931	3.4926	2.5132	2.7510	3.6997	4.6786	3.7679	4.1460	4.2338	4.9386	2.5613	3.7845	2.7689	2.5035	4.5511	5.6190	4.6546	4.8294	5.3138	6.0016
N2	1.2312		2.2472	1.4281	3.4926	2.3931	2.7510	2.5132	4.6786	3.6997	4.1460	3.7679	4.9386	4.2338	3.7845	2.5613	2.5035	2.7689	5.6190	4.5511	4.8294	4.6546	6.0016	5.3138
C3	1.4281	2.2472		3.5585	1.4053	4.6394	1.4124	4.1789	2.4359	5.9344	2.4274	5.5739	2.8090	6.3244	2.1469	4.6741	2.1616	3.8517	3.4133	6.7978	3.4063	6.2417	3.8893	7.3961
C4	2.2472	1.4281	3.5585		4.6394	1.4053	4.1789	1.4124	5.9344	2.4359	5.5739	2.4274	6.3244	2.8090	4.6741	2.1469	3.8517	2.1616	6.7978	3.4133	6.2417	3.4063	7.3961	3.8893
C5	2.3931	3.4926	1.4053	4.6394		5.8596	2.4438	4.9317	1.4063	7.0717	2.8065	6.3182	2.4313	7.2672	1.0791	6.0106	3.4169	4.3207	2.1584	8.0023	3.8868	6.8037	3.4115	8.3082
C6	3.4926	2.3931	4.6394	1.4053	5.8596		4.9317	2.4438	7.0717	1.4063	6.3182	2.8065	7.2672	2.4313	6.0106	1.0791	4.3207	3.4169	8.0023	2.1584	6.8037	3.8868	8.3082	3.4115
C7	2.5132	2.7510	1.4124	4.1789	2.4438	4.9317		5.1237	2.8225	6.3229	1.4005	6.4648	2.4413	6.9802	3.4137	4.6473	1.0765	5.0144	3.9026	7.0303	2.1497	7.2619	3.4167	8.0592
C8	2.7510	2.5132	4.1789	1.4124	4.9317	2.4438	5.1237		6.3229	2.8225	6.4648	1.4005	6.9802	2.4413	4.6473	3.4137	5.0144	1.0765	7.0303	3.9026	7.2619	2.1497	8.0592	3.4167
C9	3.6997	4.6786	2.4359	5.9344	1.4063	7.0717	2.8225	6.3229		8.3450	2.4356	7.7147	1.4033	8.6259	2.1685	7.0881	3.8990	5.7266	1.0801	9.2294	3.4130	8.2098	2.1583	9.6777
C10	4.6786	3.6997	5.9344	2.4359	7.0717	1.4063	6.3229	2.8225	8.3450		7.7147	2.4356	8.6259	1.4033	7.0881	2.1685	5.7266	3.8990	9.2294	1.0801	8.2098	3.4130	9.6777	2.1583
C11	3.7679	4.1460	2.4274	5.5739	2.8065	6.3182	1.4005	6.4648	2.4356	7.7147		7.8268	1.4103	8.3784	3.8855	5.9713	2.1590	6.2565	3.4164	8.3955	1.0803	8.5844	2.1627	9.4578
C12	4.1460	3.7679	5.5739	2.4274	6.3182	2.8065	6.4648	1.4005	7.7147	2.4356	7.8268		8.3784	1.4103	5.9713	3.8855	6.2565	2.1590	8.3955	3.4164	8.5844	1.0803	9.4578	2.1627
C13	4.2338	4.9386	2.8090	6.3244	2.4313	7.2672	2.4413	6.9802	1.4033	8.6259	1.4103	8.3784		9.1167	3.4153	7.0723	3.4199	6.5603	2.1593	9.4033	2.1618	9.0063	1.0802	10.1925
C14	4.9386	4.2338	6.3244	2.8090	7.2672	2.4313	6.9802	2.4413	8.6259	1.4033	8.3784	1.4103	9.1167		7.0723	3.4153	6.5603	3.4199	9.4033	2.1593	9.0063	2.1618	10.1925	1.0802
H15	2.5613	3.7845	2.1469	4.6741	1.0791	6.0106	3.4137	4.6473	2.1685	7.0881	3.8855	5.9713	3.4153	7.0723		6.3443	4.2978	3.8510	2.4996	8.0873	4.9657	6.3006	4.3128	8.0637
H16	3.7845	2.5613	4.6741	2.1469	6.0106	1.0791	4.6473	3.4137	7.0881	2.1685	5.9713	3.8855	7.0723	3.4153	6.3443		3.8510	4.2978	8.0873	2.4996	6.3006	4.9657	8.0637	4.3128
H17	2.7689	2.5035	2.1616	3.8517	3.4169	4.3207	1.0765	5.0144	3.8990	5.7266	2.1590	6.2565	3.4199	6.5603	4.2978	3.8510		5.1335	4.9790	6.3177	2.4836	7.1581	4.3101	7.6222
H18	2.5035	2.7689	3.8517	2.1616	4.3207	3.4169	5.0144	1.0765	5.7266	3.8990	6.2565	2.1590	6.5603	3.4199	3.8510	4.2978	5.1335		6.3177	4.9790	7.1581	2.4836	7.6222	4.3101
H19	4.5511	5.6190	3.4133	6.7978	2.1584	8.0023	3.9026	7.0303	1.0801	9.2294	3.4164	8.3955	2.1593	9.4033	2.4996	8.0873	4.9790	6.3177		10.1517	4.3084	8.7862	2.4896	10.4320
H20	5.6190	4.5511	6.7978	3.4133	8.0023	2.1584	7.0303	3.9026	9.2294	1.0801	8.3955	3.4164	9.4033	2.1593	8.0873	2.4996	6.3177	4.9790	10.1517		8.7862	4.3084	10.4320	2.4896
H21	4.6546	4.8294	3.4063	6.2417	3.8868	6.8037	2.1497	7.2619	3.4130	8.2098	1.0803	8.5844	2.1618	9.0063	4.9657	6.3006	2.4836	7.1581	4.3084	8.7862		9.4054	2.4876	10.0767
H22	4.8294	4.6546	6.2417	3.4063	6.8037	3.8868	7.2619	2.1497	8.2098	3.4130	8.5844	1.0803	9.0063	2.1618	6.3006	4.9657	7.1581	2.4836	8.7862	4.3084	9.4054		10.0767	2.4876
H23	5.3138	6.0016	3.8893	7.3961	3.4115	8.3082	3.4167	8.0592	2.1583	9.6777	2.1627	9.4578	1.0802	10.1925	4.3128	8.0637	4.3101	7.6222	2.4896	10.4320	2.4876	10.0767		11.2692
H24	6.0016	5.3138	7.3961	3.8893	8.3082	3.4115	8.0592	3.4167	9.6777	2.1583	9.4578	2.1627	10.1925	1.0802	8.0637	4.3128	7.6222	4.3101	10.4320	2.4896	10.0767	2.4876	11.2692

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	115.159	N1	C3	C5	115.257
N1	C3	C7	124.453	N2	N1	C3	115.159
N2	C4	C6	115.257	N2	C4	C8	124.453
C3	C5	C9	120.079	C3	C5	H15	118.983
C3	C7	C11	119.297	C3	C7	H17	119.969
C4	C6	C10	120.079	C4	C6	H16	118.983
C4	C8	C12	119.297	C4	C8	H18	119.969
C5	C3	C7	120.289	C5	C9	C13	119.848
C5	C9	H19	119.907	C6	C4	C8	120.289
C6	C10	C14	119.848	C6	C10	H20	119.907
C7	C11	C13	120.574	C7	C11	H21	119.560
C8	C12	C14	120.574	C8	C12	H22	119.560
C9	C5	H15	120.938	C9	C13	C11	119.913
C9	C13	H23	120.132	C10	C6	H16	120.938
C10	C14	C12	119.913	C10	C14	H24	120.132
C11	C7	H17	120.734	C11	C13	H23	119.955
C12	C8	H18	120.734	C12	C14	H24	119.955
C13	C9	H19	120.245	C13	C11	H21	119.866
C14	C10	H20	120.245	C14	C12	H22	119.866

Electronic energy levels

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

Number	Element	Mulliken
1	N	0.150
2	N	0.150
3	C	-0.474
4	C	-0.474
5	C	-0.065
6	C	-0.065
7	C	-0.202
8	C	-0.202
9	C	-0.313
10	C	-0.313
11	C	-0.282
12	C	-0.282
13	C	-0.238
14	C	-0.238
15	H	0.293
16	H	0.293
17	H	0.311
18	H	0.311
19	H	0.275
20	H	0.275
21	H	0.274
22	H	0.274
23	H	0.272
24	H	0.272

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	-66.699	4.264	0.000
y	4.264	-68.835	0.000
z	0.000	0.000	-88.824

Traceless
	x	y	z
x	12.130	4.264	0.000
y	4.264	8.927	0.000
z	0.000	0.000	-21.057

Polar
3z²-r²	-42.113
x²-y²	2.136
xy	4.264
xz	0.000
yz	0.000

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

	x	y	z
x	29.699	7.946	0.000
y	7.946	27.574	0.000
z	0.000	0.000	8.693

<r²> (average value of r²) Å²

<r²>	817.578
(<r²>)^1/2	28.593

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: HF/CEP-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: HF/CEP-31G*

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)