CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/TZVP

	hartrees
Energy at 0K	-571.468519
Energy at 298.15K
HF Energy	-569.259372
Nuclear repulsion energy	751.469007

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 MP2=FULL/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3257	3102	0.00
2	A_g	3246	3093	0.00
3	A_g	3237	3084	0.00
4	A_g	3227	3075	0.00
5	A_g	3217	3065	0.00
6	A_g	1644	1566	0.00
7	A_g	1635	1558	0.00
8	A_g	1519	1448	0.00
9	A_g	1501	1430	0.00
10	A_g	1456	1387	0.00
11	A_g	1433	1365	0.00
12	A_g	1344	1280	0.00
13	A_g	1216	1158	0.00
14	A_g	1193	1137	0.00
15	A_g	1176	1121	0.00
16	A_g	1104	1052	0.00
17	A_g	1046	997	0.00
18	A_g	1007	960	0.00
19	A_g	934	890	0.00
20	A_g	679	647	0.00
21	A_g	620	591	0.00
22	A_g	307	293	0.00
23	A_g	227	217	0.00
24	A_u	784	747	1.75
25	A_u	728	693	0.34
26	A_u	686	654	70.43
27	A_u	613	584	113.87
28	A_u	608	580	0.05
29	A_u	343	327	0.53
30	A_u	56	53	1.41
31	A_u	34i	32i	0.01
32	A_u	317i	302i	1.37
33	A_u	343i	327i	0.35
34	A_u	1914i	1823i	0.36
35	B_g	786	748	0.00
36	B_g	727	693	0.00
37	B_g	686	654	0.00
38	B_g	629	599	0.00
39	B_g	607	578	0.00
40	B_g	184	175	0.00
41	B_g	151i	144i	0.00
42	B_g	223i	212i	0.00
43	B_g	361i	344i	0.00
44	B_g	1870i	1781i	0.00
45	B_u	3257	3103	8.55
46	B_u	3246	3092	27.47
47	B_u	3237	3084	21.38
48	B_u	3227	3075	11.97
49	B_u	3217	3065	1.21
50	B_u	1644	1567	1.56
51	B_u	1632	1555	4.23
52	B_u	1524	1452	11.52
53	B_u	1491	1420	12.58
54	B_u	1450	1382	5.95
55	B_u	1341	1277	2.22
56	B_u	1261	1202	18.60
57	B_u	1193	1137	0.12
58	B_u	1187	1131	25.57
59	B_u	1108	1056	11.64
60	B_u	1047	997	14.26
61	B_u	1006	958	5.90
62	B_u	834	795	0.45
63	B_u	628	598	0.57
64	B_u	545	519	2.30
65	B_u	532	507	17.77
66	B_u	87	83	1.85

Unscaled Zero Point Vibrational Energy (zpe) 36572.4 cm^-1
Scaled (by 0.9527) Zero Point Vibrational Energy (zpe) 34842.5 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 MP2=FULL/TZVP

A	B	C
0.09151	0.00981	0.00886

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

Geometric Data calculated at MP2=FULL/TZVP

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.011	0.633
N2	0.011	-0.633
C3	1.278	1.231
C4	-1.278	-1.231
C5	1.279	2.626
C6	-1.279	-2.626
C7	2.484	0.522
C8	-2.484	-0.522
C9	2.484	3.320
C10	-2.484	-3.320
C11	3.682	1.223
C12	-3.682	-1.223
C13	3.687	2.619
C14	-3.687	-2.619
H15	0.328	3.142
H16	-0.328	-3.142
H17	2.463	-0.559
H18	-2.463	0.559
H19	2.486	4.402
H20	-2.486	-4.402
H21	4.619	0.682
H22	-4.619	-0.682
H23	4.627	3.156
H24	-4.627	-3.156

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		1.2654	1.4208	2.2537	2.3746	3.4971	2.4973	2.7298	3.6670	4.6630	3.7392	4.1135	4.1976	4.9084	2.5321	3.7879	2.7458	2.4538	4.5217	5.6108	4.6302	4.7926	5.2797	5.9721
N2	1.2654		2.2537	1.4208	3.4971	2.3746	2.7298	2.4973	4.6630	3.6670	4.1135	3.7392	4.9084	4.1976	3.7879	2.5321	2.4538	2.7458	5.6108	4.5217	4.7926	4.6302	5.9721	5.2797
C3	1.4208	2.2537		3.5489	1.3954	4.6280	1.3990	4.1506	2.4124	5.9049	2.4035	5.5337	2.7805	6.2832	2.1345	4.6584	2.1465	3.8013	3.3939	6.7753	3.3860	6.1999	3.8628	7.3564
C4	2.2537	1.4208	3.5489		4.6280	1.3954	4.1506	1.3990	5.9049	2.4124	5.5337	2.4035	6.2832	2.7805	4.6584	2.1345	3.8013	2.1465	6.7753	3.3939	6.1999	3.3860	7.3564	3.8628
C5	2.3746	3.4971	1.3954	4.6280		5.8426	2.4249	4.9066	1.3904	7.0374	2.7821	6.2793	2.4077	7.2238	1.0825	5.9880	3.3980	4.2757	2.1474	7.9739	3.8647	6.7630	3.3894	8.2656
C6	3.4971	2.3746	4.6280	1.3954	5.8426		4.9066	2.4249	7.0374	1.3904	6.2793	2.7821	7.2238	2.4077	5.9880	1.0825	4.2757	3.3980	7.9739	2.1474	6.7630	3.8647	8.2656	3.3894
C7	2.4973	2.7298	1.3990	4.1506	2.4249	4.9066		5.0769	2.7983	6.2807	1.3877	6.4081	2.4180	6.9248	3.3936	4.6185	1.0808	4.9476	3.8806	6.9967	2.1411	7.2048	3.3957	8.0061
C8	2.7298	2.4973	4.1506	1.3990	4.9066	2.4249	5.0769		6.2807	2.7983	6.4081	1.3877	6.9248	2.4180	4.6185	3.3936	4.9476	1.0808	6.9967	3.8806	7.2048	2.1411	8.0061	3.3957
C9	3.6670	4.6630	2.4124	5.9049	1.3904	7.0374	2.7983	6.2807		8.2934	2.4149	7.6590	1.3921	8.5653	2.1639	7.0475	3.8791	5.6659	1.0823	9.1839	3.3940	8.1534	2.1491	9.6183
C10	4.6630	3.6670	5.9049	2.4124	7.0374	1.3904	6.2807	2.7983	8.2934		7.6590	2.4149	8.5653	1.3921	7.0475	2.1639	5.6659	3.8791	9.1839	1.0823	8.1534	3.3940	9.6183	2.1491
C11	3.7392	4.1135	2.4035	5.5337	2.7821	6.2793	1.3877	6.4081	2.4149	7.6590		7.7590	1.3964	8.3104	3.8642	5.9270	2.1586	6.1807	3.3968	8.3480	1.0826	8.5168	2.1518	9.3921
C12	4.1135	3.7392	5.5337	2.4035	6.2793	2.7821	6.4081	1.3877	7.6590	2.4149	7.7590		8.3104	1.3964	5.9270	3.8642	6.1807	2.1586	8.3480	3.3968	8.5168	1.0826	9.3921	2.1518
C13	4.1976	4.9084	2.7805	6.2832	2.4077	7.2238	2.4180	6.9248	1.3921	8.5653	1.3964	8.3104		9.0457	3.3998	7.0223	3.4057	6.4863	2.1498	9.3497	2.1502	8.9384	1.0824	10.1233
C14	4.9084	4.1976	6.2832	2.7805	7.2238	2.4077	6.9248	2.4180	8.5653	1.3921	8.3104	1.3964	9.0457		7.0223	3.3998	6.4863	3.4057	9.3497	2.1498	8.9384	2.1502	10.1233	1.0824
H15	2.5321	3.7879	2.1345	4.6584	1.0825	5.9880	3.3936	4.6185	2.1639	7.0475	3.8642	5.9270	3.3998	7.0223		6.3181	4.2728	3.8029	2.4996	8.0522	4.9468	6.2526	4.2994	8.0134
H16	3.7879	2.5321	4.6584	2.1345	5.9880	1.0825	4.6185	3.3936	7.0475	2.1639	5.9270	3.8642	7.0223	3.3998	6.3181		3.8029	4.2728	8.0522	2.4996	6.2526	4.9468	8.0134	4.2994
H17	2.7458	2.4538	2.1465	3.8013	3.3980	4.2757	1.0808	4.9476	3.8791	5.6659	2.1586	6.1807	3.4057	6.4863	4.2728	3.8029		5.0516	4.9613	6.2666	2.4876	7.0836	4.2991	7.5510
H18	2.4538	2.7458	3.8013	2.1465	4.2757	3.3980	4.9476	1.0808	5.6659	3.8791	6.1807	2.1586	6.4863	3.4057	3.8029	4.2728	5.0516		6.2666	4.9613	7.0836	2.4876	7.5510	4.2991
H19	4.5217	5.6108	3.3939	6.7753	2.1474	7.9739	3.8806	6.9967	1.0823	9.1839	3.3968	8.3480	2.1498	9.3497	2.4996	8.0522	4.9613	6.2666		10.1119	4.2888	8.7372	2.4773	10.3793
H20	5.6108	4.5217	6.7753	3.3939	7.9739	2.1474	6.9967	3.8806	9.1839	1.0823	8.3480	3.3968	9.3497	2.1498	8.0522	2.4996	6.2666	4.9613	10.1119		8.7372	4.2888	10.3793	2.4773
H21	4.6302	4.7926	3.3860	6.1999	3.8647	6.7630	2.1411	7.2048	3.3940	8.1534	1.0826	8.5168	2.1502	8.9384	4.9468	6.2526	2.4876	7.0836	4.2888	8.7372		9.3388	2.4742	10.0113
H22	4.7926	4.6302	6.1999	3.3860	6.7630	3.8647	7.2048	2.1411	8.1534	3.3940	8.5168	1.0826	8.9384	2.1502	6.2526	4.9468	7.0836	2.4876	8.7372	4.2888	9.3388		10.0113	2.4742
H23	5.2797	5.9721	3.8628	7.3564	3.3894	8.2656	3.3957	8.0061	2.1491	9.6183	2.1518	9.3921	1.0824	10.1233	4.2994	8.0134	4.2991	7.5510	2.4773	10.3793	2.4742	10.0113		11.2018
H24	5.9721	5.2797	7.3564	3.8628	8.2656	3.3894	8.0061	3.3957	9.6183	2.1491	9.3921	2.1518	10.1233	1.0824	8.0134	4.2994	7.5510	4.2991	10.3793	2.4773	10.0113	2.4742	11.2018

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	113.944	N1	C3	C5	114.950
N1	C3	C7	124.648	N2	N1	C3	113.944
N2	C4	C6	114.950	N2	C4	C8	124.648
C3	C5	C9	119.987	C3	C5	H15	118.407
C3	C7	C11	119.196	C3	C7	H17	119.337
C4	C6	C10	119.987	C4	C6	H16	118.407
C4	C8	C12	119.196	C4	C8	H18	119.337
C5	C3	C7	120.402	C5	C9	C13	119.837
C5	C9	H19	120.041	C6	C4	C8	120.402
C6	C10	C14	119.837	C6	C10	H20	120.041
C7	C11	C13	120.575	C7	C11	H21	119.654
C8	C12	C14	120.575	C8	C12	H22	119.654
C9	C5	H15	121.606	C9	C13	C11	120.003
C9	C13	H23	120.055	C10	C6	H16	121.606
C10	C14	C12	120.003	C10	C14	H24	120.055
C11	C7	H17	121.467	C11	C13	H23	119.942
C12	C8	H18	121.467	C12	C14	H24	119.942
C13	C9	H19	120.122	C13	C11	H21	119.771
C14	C10	H20	120.122	C14	C12	H22	119.771

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: MP2=FULL/TZVP

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: MP2=FULL/TZVP

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)