CCCBDB calculation results Page

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

Energy calculated at M06-2X/6-31G(2df,p)

	hartrees
Energy at 0K	-572.553618
Energy at 298.15K	-572.565160
HF Energy	-572.553618
Nuclear repulsion energy	752.970875

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3229	3075	0.00
2	A_g	3215	3062	0.00
3	A_g	3206	3053	0.00
4	A_g	3197	3045	0.00
5	A_g	3188	3036	0.00
6	A_g	1701	1620	0.00
7	A_g	1676	1596	0.00
8	A_g	1640	1562	0.00
9	A_g	1523	1451	0.00
10	A_g	1499	1427	0.00
11	A_g	1358	1294	0.00
12	A_g	1332	1269	0.00
13	A_g	1224	1166	0.00
14	A_g	1177	1121	0.00
15	A_g	1174	1118	0.00
16	A_g	1103	1050	0.00
17	A_g	1057	1007	0.00
18	A_g	1019	971	0.00
19	A_g	950	904	0.00
20	A_g	681	649	0.00
21	A_g	620	590	0.00
22	A_g	308	293	0.00
23	A_g	229	218	0.00
24	A_u	1028	980	1.09
25	A_u	1002	954	0.05
26	A_u	974	927	7.35
27	A_u	882	840	0.02
28	A_u	819	780	48.16
29	A_u	719	684	62.12
30	A_u	570	543	10.76
31	A_u	421	401	0.01
32	A_u	314	299	0.56
33	A_u	69	66	1.13
34	A_u	33	32	0.02
35	B_g	1028	979	0.00
36	B_g	1002	954	0.00
37	B_g	968	922	0.00
38	B_g	883	841	0.00
39	B_g	798	760	0.00
40	B_g	714	680	0.00
41	B_g	498	475	0.00
42	B_g	423	403	0.00
43	B_g	264	251	0.00
44	B_g	101	96	0.00
45	B_u	3229	3075	6.88
46	B_u	3215	3062	24.13
47	B_u	3206	3053	19.29
48	B_u	3197	3045	9.79
49	B_u	3188	3036	1.48
50	B_u	1682	1602	0.58
51	B_u	1667	1588	4.86
52	B_u	1534	1461	19.17
53	B_u	1496	1425	15.04
54	B_u	1355	1291	7.95
55	B_u	1325	1262	1.64
56	B_u	1276	1216	17.04
57	B_u	1177	1121	6.88
58	B_u	1173	1117	16.16
59	B_u	1106	1053	11.37
60	B_u	1057	1007	9.36
61	B_u	1018	969	3.80
62	B_u	846	806	0.46
63	B_u	627	597	0.60
64	B_u	545	519	3.05
65	B_u	530	505	22.10
66	B_u	83	79	1.70

Unscaled Zero Point Vibrational Energy (zpe) 42172.6 cm^-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 40165.2 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/6-31G(2df,p)

A	B	C
0.09206	0.00983	0.00888

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

Geometric Data calculated at M06-2X/6-31G(2df,p)

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.008	0.620
N2	0.008	-0.620
C3	1.279	1.230
C4	-1.279	-1.230
C5	1.281	2.620
C6	-1.281	-2.620
C7	2.483	0.524
C8	-2.483	-0.524
C9	2.483	3.314
C10	-2.483	-3.314
C11	3.679	1.221
C12	-3.679	-1.221
C13	3.682	2.615
C14	-3.682	-2.615
H15	0.326	3.134
H16	-0.326	-3.134
H17	2.456	-0.558
H18	-2.456	0.558
H19	2.483	4.398
H20	-2.483	-4.398
H21	4.617	0.679
H22	-4.617	-0.679
H23	4.624	3.153
H24	-4.624	-3.153

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		1.2409	1.4235	2.2446	2.3790	3.4817	2.4925	2.7267	3.6688	4.6483	3.7350	4.1067	4.1946	4.8958	2.5357	3.7679	2.7315	2.4493	4.5249	5.5956	4.6256	4.7892	5.2785	5.9617
N2	1.2409		2.2446	1.4235	3.4817	2.3790	2.7267	2.4925	4.6483	3.6688	4.1067	3.7350	4.8958	4.1946	3.7679	2.5357	2.4493	2.7315	5.5956	4.5249	4.7892	4.6256	5.9617	5.2785
C3	1.4235	2.2446		3.5482	1.3906	4.6231	1.3958	4.1502	2.4073	5.8989	2.3998	5.5300	2.7742	6.2764	2.1293	4.6495	2.1410	3.7949	3.3894	6.7692	3.3838	6.1973	3.8583	7.3514
C4	2.2446	1.4235	3.5482		4.6231	1.3906	4.1502	1.3958	5.8989	2.4073	5.5300	2.3998	6.2764	2.7742	4.6495	2.1293	3.7949	2.1410	6.7692	3.3894	6.1973	3.3838	7.3514	3.8583
C5	2.3790	3.4817	1.3906	4.6231		5.8331	2.4167	4.9041	1.3881	7.0273	2.7763	6.2729	2.4016	7.2138	1.0841	5.9745	3.3890	4.2682	2.1461	7.9638	3.8604	6.7580	3.3851	8.2576
C6	3.4817	2.3790	4.6231	1.3906	5.8331		4.9041	2.4167	7.0273	1.3881	6.2729	2.7763	7.2138	2.4016	5.9745	1.0841	4.2682	3.3890	7.9638	2.1461	6.7580	3.8604	8.2576	3.3851
C7	2.4925	2.7267	1.3958	4.1502	2.4167	4.9041		5.0750	2.7904	6.2761	1.3841	6.4037	2.4106	6.9181	3.3860	4.6120	1.0824	4.9393	3.8741	6.9917	2.1401	7.2014	3.3903	8.0012
C8	2.7267	2.4925	4.1502	1.3958	4.9041	2.4167	5.0750		6.2761	2.7904	6.4037	1.3841	6.9181	2.4106	4.6120	3.3860	4.9393	1.0824	6.9917	3.8741	7.2014	2.1401	8.0012	3.3903
C9	3.6688	4.6483	2.4073	5.8989	1.3881	7.0273	2.7904	6.2761		8.2822	2.4106	7.6506	1.3885	8.5535	2.1643	7.0335	3.8726	5.6560	1.0838	9.1727	3.3914	8.1460	2.1468	9.6085
C10	4.6483	3.6688	5.8989	2.4073	7.0273	1.3881	6.2761	2.7904	8.2822		7.6506	2.4106	8.5535	1.3885	7.0335	2.1643	5.6560	3.8726	9.1727	1.0838	8.1460	3.3914	9.6085	2.1468
C11	3.7350	4.1067	2.3998	5.5300	2.7763	6.2729	1.3841	6.4037	2.4106	7.6506		7.7518	1.3938	8.3004	3.8599	5.9164	2.1586	6.1705	3.3944	8.3389	1.0842	8.5107	2.1505	9.3838
C12	4.1067	3.7350	5.5300	2.3998	6.2729	2.7763	6.4037	1.3841	7.6506	2.4106	7.7518		8.3004	1.3938	5.9164	3.8599	6.1705	2.1586	8.3389	3.3944	8.5107	1.0842	9.3838	2.1505
C13	4.1946	4.8958	2.7742	6.2764	2.4016	7.2138	2.4106	6.9181	1.3885	8.5535	1.3938	8.3004		9.0326	3.3962	7.0084	3.4017	6.4740	2.1489	9.3376	2.1500	8.9293	1.0841	10.1120
C14	4.8958	4.1946	6.2764	2.7742	7.2138	2.4016	6.9181	2.4106	8.5535	1.3885	8.3004	1.3938	9.0326		7.0084	3.3962	6.4740	3.4017	9.3376	2.1489	8.9293	2.1500	10.1120	1.0841
H15	2.5357	3.7679	2.1293	4.6495	1.0841	5.9745	3.3860	4.6120	2.1643	7.0335	3.8599	5.9164	3.3962	7.0084		6.3019	4.2628	3.7916	2.5000	8.0388	4.9440	6.2430	4.2976	8.0014
H16	3.7679	2.5357	4.6495	2.1293	5.9745	1.0841	4.6120	3.3860	7.0335	2.1643	5.9164	3.8599	7.0084	3.3962	6.3019		3.7916	4.2628	8.0388	2.5000	6.2430	4.9440	8.0014	4.2976
H17	2.7315	2.4493	2.1410	3.7949	3.3890	4.2682	1.0824	4.9393	3.8726	5.6560	2.1586	6.1705	3.4017	6.4740	4.2628	3.7916		5.0379	4.9563	6.2562	2.4901	7.0747	4.2975	7.5403
H18	2.4493	2.7315	3.7949	2.1410	4.2682	3.3890	4.9393	1.0824	5.6560	3.8726	6.1705	2.1586	6.4740	3.4017	3.7916	4.2628	5.0379		6.2562	4.9563	7.0747	2.4901	7.5403	4.2975
H19	4.5249	5.5956	3.3894	6.7692	2.1461	7.9638	3.8741	6.9917	1.0838	9.1727	3.3944	8.3389	2.1489	9.3376	2.5000	8.0388	4.9563	6.2562		10.1010	4.2881	8.7286	2.4765	10.3691
H20	5.5956	4.5249	6.7692	3.3894	7.9638	2.1461	6.9917	3.8741	9.1727	1.0838	8.3389	3.3944	9.3376	2.1489	8.0388	2.5000	6.2562	4.9563	10.1010		8.7286	4.2881	10.3691	2.4765
H21	4.6256	4.7892	3.3838	6.1973	3.8604	6.7580	2.1401	7.2014	3.3914	8.1460	1.0842	8.5107	2.1500	8.9293	4.9440	6.2430	2.4901	7.0747	4.2881	8.7286		9.3340	2.4739	10.0038
H22	4.7892	4.6256	6.1973	3.3838	6.7580	3.8604	7.2014	2.1401	8.1460	3.3914	8.5107	1.0842	8.9293	2.1500	6.2430	4.9440	7.0747	2.4901	8.7286	4.2881	9.3340		10.0038	2.4739
H23	5.2785	5.9617	3.8583	7.3514	3.3851	8.2576	3.3903	8.0012	2.1468	9.6085	2.1505	9.3838	1.0841	10.1120	4.2976	8.0014	4.2975	7.5403	2.4765	10.3691	2.4739	10.0038		11.1924
H24	5.9617	5.2785	7.3514	3.8583	8.2576	3.3851	8.0012	3.3903	9.6085	2.1468	9.3838	2.1505	10.1120	1.0841	8.0014	4.2976	7.5403	4.2975	10.3691	2.4765	10.0038	2.4739	11.1924

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	114.623	N1	C3	C5	115.427
N1	C3	C7	124.275	N2	N1	C3	114.623
N2	C4	C6	115.427	N2	C4	C8	124.275
C3	C5	C9	120.076	C3	C5	H15	118.206
C3	C7	C11	119.373	C3	C7	H17	118.976
C4	C6	C10	120.076	C4	C6	H16	118.206
C4	C8	C12	119.373	C4	C8	H18	118.976
C5	C3	C7	120.298	C5	C9	C13	119.761
C5	C9	H19	120.003	C6	C4	C8	120.298
C6	C10	C14	119.761	C6	C10	H20	120.003
C7	C11	C13	120.403	C7	C11	H21	119.744
C8	C12	C14	120.403	C8	C12	H22	119.744
C9	C5	H15	121.718	C9	C13	C11	120.089
C9	C13	H23	120.011	C10	C6	H16	121.718
C10	C14	C12	120.089	C10	C14	H24	120.011
C11	C7	H17	121.651	C11	C13	H23	119.900
C12	C8	H18	121.651	C12	C14	H24	119.900
C13	C9	H19	120.237	C13	C11	H21	119.853
C14	C10	H20	120.237	C14	C12	H22	119.853

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	N	-0.246
2	N	-0.246
3	C	0.317
4	C	0.317
5	C	-0.173
6	C	-0.173
7	C	-0.177
8	C	-0.177
9	C	-0.123
10	C	-0.123
11	C	-0.125
12	C	-0.125
13	C	-0.131
14	C	-0.131
15	H	0.132
16	H	0.132
17	H	0.145
18	H	0.145
19	H	0.128
20	H	0.128
21	H	0.128
22	H	0.128
23	H	0.127
24	H	0.127

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	-66.234	4.521	0.000
y	4.521	-68.405	0.000
z	0.000	0.000	-84.954

Traceless
	x	y	z
x	10.445	4.521	0.000
y	4.521	7.189	0.000
z	0.000	0.000	-17.635

Polar
3z²-r²	-35.269
x²-y²	2.171
xy	4.521
xz	0.000
yz	0.000

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

	x	y	z
x	31.687	8.996	0.000
y	8.996	28.342	0.000
z	0.000	0.000	8.161

<r²> (average value of r²) Å²

<r²>	1088.792
(<r²>)^1/2	32.997

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: M06-2X/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)