CCCBDB calculation results Page

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

Energy calculated at M06-2X/3-21G*

	hartrees
Energy at 0K	-569.344378
Energy at 298.15K	-569.356307
HF Energy	-569.344378
Nuclear repulsion energy	748.618690

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 M06-2X/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3237	3066	0.00
2	A_g	3226	3056	0.00
3	A_g	3216	3046	0.00
4	A_g	3208	3038	0.00
5	A_g	3198	3029	0.00
6	A_g	1667	1579	0.00
7	A_g	1655	1568	0.00
8	A_g	1548	1467	0.00
9	A_g	1529	1448	0.00
10	A_g	1465	1387	0.00
11	A_g	1383	1310	0.00
12	A_g	1335	1265	0.00
13	A_g	1239	1173	0.00
14	A_g	1227	1163	0.00
15	A_g	1175	1113	0.00
16	A_g	1123	1064	0.00
17	A_g	1067	1010	0.00
18	A_g	1048	993	0.00
19	A_g	939	890	0.00
20	A_g	707	670	0.00
21	A_g	654	619	0.00
22	A_g	308	292	0.00
23	A_g	228	216	0.00
24	A_u	1098	1040	4.84
25	A_u	1072	1016	0.28
26	A_u	1024	970	15.43
27	A_u	916	868	0.16
28	A_u	849	804	65.24
29	A_u	748	709	129.32
30	A_u	584	553	19.93
31	A_u	440	417	0.01
32	A_u	321	304	0.67
33	A_u	73	70	1.55
34	A_u	50	47	0.09
35	B_g	1096	1039	0.00
36	B_g	1073	1016	0.00
37	B_g	1018	964	0.00
38	B_g	917	869	0.00
39	B_g	829	785	0.00
40	B_g	745	706	0.00
41	B_g	522	494	0.00
42	B_g	443	420	0.00
43	B_g	290	274	0.00
44	B_g	134	127	0.00
45	B_u	3237	3066	12.73
46	B_u	3226	3056	10.92
47	B_u	3216	3046	10.27
48	B_u	3208	3038	0.09
49	B_u	3198	3029	2.02
50	B_u	1668	1580	0.36
51	B_u	1652	1565	6.77
52	B_u	1553	1471	32.79
53	B_u	1519	1439	18.85
54	B_u	1381	1308	3.96
55	B_u	1332	1262	8.09
56	B_u	1264	1197	4.62
57	B_u	1228	1163	0.45
58	B_u	1210	1146	38.82
59	B_u	1126	1067	14.98
60	B_u	1066	1009	17.75
61	B_u	1047	992	1.10
62	B_u	849	805	0.68
63	B_u	659	624	0.28
64	B_u	565	535	6.05
65	B_u	535	506	21.49
66	B_u	85	81	1.62

Unscaled Zero Point Vibrational Energy (zpe) 42722.0 cm^-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 40466.3 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 M06-2X/3-21G*

A	B	C
0.09126	0.00970	0.00877

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

Geometric Data calculated at M06-2X/3-21G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.021	0.638
N2	0.021	-0.638
C3	1.273	1.266
C4	-1.273	-1.266
C5	1.273	2.661
C6	-1.273	-2.661
C7	2.480	0.560
C8	-2.480	-0.560
C9	2.480	3.358
C10	-2.480	-3.358
C11	3.684	1.256
C12	-3.684	-1.256
C13	3.686	2.656
C14	-3.686	-2.656
H15	0.320	3.173
H16	-0.320	-3.173
H17	2.441	-0.520
H18	-2.441	0.520
H19	2.481	4.440
H20	-2.481	-4.440
H21	4.621	0.713
H22	-4.621	-0.713
H23	4.626	3.195
H24	-4.626	-3.195

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		1.2770	1.4377	2.2792	2.4014	3.5292	2.5021	2.7363	3.6946	4.6923	3.7554	4.1239	4.2204	4.9283	2.5575	3.8228	2.7201	2.4230	4.5511	5.6430	4.6418	4.7944	5.3033	5.9918
N2	1.2770		2.2792	1.4377	3.5292	2.4014	2.7363	2.5021	4.6923	3.6946	4.1239	3.7554	4.9283	4.2204	3.8228	2.5575	2.4230	2.7201	5.6430	4.5511	4.7944	4.6418	5.9918	5.3033
C3	1.4377	2.2792		3.5906	1.3950	4.6805	1.3987	4.1740	2.4151	5.9553	2.4110	5.5613	2.7850	6.3225	2.1317	4.7160	2.1342	3.7876	3.3962	6.8302	3.3933	6.2167	3.8682	7.3955
C4	2.2792	1.4377	3.5906		4.6805	1.3950	4.1740	1.3987	5.9553	2.4151	5.5613	2.4110	6.3225	2.7850	4.7160	2.1317	3.7876	2.1342	6.8302	3.3962	6.2167	3.3933	7.3955	3.8682
C5	2.4014	3.5292	1.3950	4.6805		5.9003	2.4228	4.9466	1.3935	7.0934	2.7901	6.3180	2.4130	7.2711	1.0824	6.0477	3.3887	4.2869	2.1501	8.0327	3.8731	6.7913	3.3945	8.3123
C6	3.5292	2.4014	4.6805	1.3950	5.9003		4.9466	2.4228	7.0934	1.3935	6.3180	2.7901	7.2711	2.4130	6.0477	1.0824	4.2869	3.3887	8.0327	2.1501	6.7913	3.8731	8.3123	3.3945
C7	2.5021	2.7363	1.3987	4.1740	2.4228	4.9466		5.0858	2.7973	6.3214	1.3899	6.4261	2.4175	6.9550	3.3902	4.6667	1.0814	4.9212	3.8798	7.0441	2.1457	7.2142	3.3976	8.0374
C8	2.7363	2.5021	4.1740	1.3987	4.9466	2.4228	5.0858		6.3214	2.7973	6.4261	1.3899	6.9550	2.4175	4.6667	3.3902	4.9212	1.0814	7.0441	3.8798	7.2142	2.1457	8.0374	3.3976
C9	3.6946	4.6923	2.4151	5.9553	1.3935	7.0934	2.7973	6.3214		8.3489	2.4220	7.6994	1.3956	8.6133	2.1685	7.1055	3.8781	5.6804	1.0825	9.2423	3.4026	8.1848	2.1515	9.6661
C10	4.6923	3.6946	5.9553	2.4151	7.0934	1.3935	6.3214	2.7973	8.3489		7.6994	2.4220	8.6133	1.3956	7.1055	2.1685	5.6804	3.8781	9.2423	1.0825	8.1848	3.4026	9.6661	2.1515
C11	3.7554	4.1239	2.4110	5.5613	2.7901	6.3180	1.3899	6.4261	2.4220	7.6994		7.7839	1.3998	8.3438	3.8720	5.9701	2.1679	6.1684	3.4040	8.3933	1.0830	8.5345	2.1559	9.4264
C12	4.1239	3.7554	5.5613	2.4110	6.3180	2.7901	6.4261	1.3899	7.6994	2.4220	7.7839		8.3438	1.3998	5.9701	3.8720	6.1684	2.1679	8.3933	3.4040	8.5345	1.0830	9.4264	2.1559
C13	4.2204	4.9283	2.7850	6.3225	2.4130	7.2711	2.4175	6.9550	1.3956	8.6133	1.3998	8.3438		9.0867	3.4063	7.0725	3.4114	6.4885	2.1537	9.4014	2.1559	8.9640	1.0831	10.1647
C14	4.9283	4.2204	6.3225	2.7850	7.2711	2.4130	6.9550	2.4175	8.6133	1.3956	8.3438	1.3998	9.0867		7.0725	3.4063	6.4885	3.4114	9.4014	2.1537	8.9640	2.1559	10.1647	1.0831
H15	2.5575	3.8228	2.1317	4.7160	1.0824	6.0477	3.3902	4.6667	2.1685	7.1055	3.8720	5.9701	3.4063	7.0725		6.3780	4.2588	3.8283	2.5053	8.1119	4.9550	6.2852	4.3061	8.0627
H16	3.8228	2.5575	4.7160	2.1317	6.0477	1.0824	4.6667	3.3902	7.1055	2.1685	5.9701	3.8720	7.0725	3.4063	6.3780		3.8283	4.2588	8.1119	2.5053	6.2852	4.9550	8.0627	4.3061
H17	2.7201	2.4230	2.1342	3.7876	3.3887	4.2869	1.0814	4.9212	3.8781	5.6804	2.1679	6.1684	3.4114	6.4885	4.2588	3.8283		4.9909	4.9606	6.2918	2.5044	7.0639	4.3102	7.5556
H18	2.4230	2.7201	3.7876	2.1342	4.2869	3.3887	4.9212	1.0814	5.6804	3.8781	6.1684	2.1679	6.4885	3.4114	3.8283	4.2588	4.9909		6.2918	4.9606	7.0639	2.5044	7.5556	4.3102
H19	4.5511	5.6430	3.3962	6.8302	2.1501	8.0327	3.8798	7.0441	1.0825	9.2423	3.4040	8.3933	2.1537	9.4014	2.5053	8.1119	4.9606	6.2918		10.1725	4.2982	8.7739	2.4801	10.4307
H20	5.6430	4.5511	6.8302	3.3962	8.0327	2.1501	7.0441	3.8798	9.2423	1.0825	8.3933	3.4040	9.4014	2.1537	8.1119	2.5053	6.2918	4.9606	10.1725		8.7739	4.2982	10.4307	2.4801
H21	4.6418	4.7944	3.3933	6.2167	3.8731	6.7913	2.1457	7.2142	3.4026	8.1848	1.0830	8.5345	2.1559	8.9640	4.9550	6.2852	2.5044	7.0639	4.2982	8.7739		9.3506	2.4825	10.0382
H22	4.7944	4.6418	6.2167	3.3933	6.7913	3.8731	7.2142	2.1457	8.1848	3.4026	8.5345	1.0830	8.9640	2.1559	6.2852	4.9550	7.0639	2.5044	8.7739	4.2982	9.3506		10.0382	2.4825
H23	5.3033	5.9918	3.8682	7.3955	3.3945	8.3123	3.3976	8.0374	2.1515	9.6661	2.1559	9.4264	1.0831	10.1647	4.3061	8.0627	4.3102	7.5556	2.4801	10.4307	2.4825	10.0382		11.2437
H24	5.9918	5.3033	7.3955	3.8682	8.3123	3.3945	8.0374	3.3976	9.6661	2.1515	9.4264	2.1559	10.1647	1.0831	8.0627	4.3061	7.5556	4.3102	10.4307	2.4801	10.0382	2.4825	11.2437

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	114.057	N1	C3	C5	115.925
N1	C3	C7	123.799	N2	N1	C3	114.057
N2	C4	C6	115.925	N2	C4	C8	123.799
C3	C5	C9	120.017	C3	C5	H15	118.191
C3	C7	C11	119.675	C3	C7	H17	118.197
C4	C6	C10	120.017	C4	C6	H16	118.191
C4	C8	C12	119.675	C4	C8	H18	118.197
C5	C3	C7	120.276	C5	C9	C13	119.806
C5	C9	H19	120.016	C6	C4	C8	120.276
C6	C10	C14	119.806	C6	C10	H20	120.016
C7	C11	C13	120.133	C7	C11	H21	119.869
C8	C12	C14	120.133	C8	C12	H22	119.869
C9	C5	H15	121.792	C9	C13	C11	120.093
C9	C13	H23	119.925	C10	C6	H16	121.792
C10	C14	C12	120.093	C10	C14	H24	119.925
C11	C7	H17	122.128	C11	C13	H23	119.982
C12	C8	H18	122.128	C12	C14	H24	119.982
C13	C9	H19	120.177	C13	C11	H21	119.998
C14	C10	H20	120.177	C14	C12	H22	119.998

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G* Charges (e)

Number	Element	Mulliken
1	N	-0.327
2	N	-0.327
3	C	0.185
4	C	0.185
5	C	-0.169
6	C	-0.169
7	C	-0.173
8	C	-0.173
9	C	-0.215
10	C	-0.215
11	C	-0.215
12	C	-0.215
13	C	-0.202
14	C	-0.202
15	H	0.226
16	H	0.226
17	H	0.239
18	H	0.239
19	H	0.217
20	H	0.217
21	H	0.218
22	H	0.218
23	H	0.216
24	H	0.216

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	-65.559	5.223	0.000
y	5.223	-67.717	0.000
z	0.000	0.000	-88.535

Traceless
	x	y	z
x	12.567	5.223	0.000
y	5.223	9.330	0.000
z	0.000	0.000	-21.897

Polar
3z²-r²	-43.794
x²-y²	2.158
xy	5.223
xz	0.000
yz	0.000

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

	x	y	z
x	29.358	8.839	0.000
y	8.839	26.759	0.000
z	0.000	0.000	4.844

<r²> (average value of r²) Å²

<r²>	1102.646
(<r²>)^1/2	33.206

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: M06-2X/3-21G*

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: M06-2X/3-21G*

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)