CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-31+G**

	hartrees
Energy at 0K	-571.116850
Energy at 298.15K
HF Energy	-569.128671
Nuclear repulsion energy	749.411756

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3289	3089	0.00
2	A_g	3278	3079	0.00
3	A_g	3269	3070	0.00
4	A_g	3260	3062	0.00
5	A_g	3251	3053	0.00
6	A_g	1661	1560	0.00
7	A_g	1653	1552	0.00
8	A_g	1532	1439	0.00
9	A_g	1512	1420	0.00
10	A_g	1485	1395	0.00
11	A_g	1441	1354	0.00
12	A_g	1355	1272	0.00
13	A_g	1227	1152	0.00
14	A_g	1203	1129	0.00
15	A_g	1188	1116	0.00
16	A_g	1112	1045	0.00
17	A_g	1053	989	0.00
18	A_g	1019	957	0.00
19	A_g	936	879	0.00
20	A_g	681	639	0.00
21	A_g	622	584	0.00
22	A_g	307	288	0.00
23	A_g	227	213	0.00
24	A_u	913	857	0.24
25	A_u	902	847	0.74
26	A_u	873	820	0.51
27	A_u	826	776	0.51
28	A_u	728	683	197.99
29	A_u	518	487	12.44
30	A_u	372	350	0.01
31	A_u	316	297	0.91
32	A_u	150	141	0.02
33	A_u	45	43	1.54
34	A_u	35i	33i	0.09
35	B_g	912	856	0.00
36	B_g	900	846	0.00
37	B_g	874	821	0.00
38	B_g	827	777	0.00
39	B_g	728	684	0.00
40	B_g	434	407	0.00
41	B_g	370	347	0.00
42	B_g	216	203	0.00
43	B_g	183	172	0.00
44	B_g	127i	119i	0.00
45	B_u	3290	3090	8.51
46	B_u	3278	3079	33.79
47	B_u	3269	3070	25.57
48	B_u	3260	3062	12.53
49	B_u	3251	3053	1.36
50	B_u	1663	1562	2.36
51	B_u	1650	1550	3.71
52	B_u	1539	1445	7.49
53	B_u	1504	1412	11.92
54	B_u	1480	1390	5.51
55	B_u	1350	1268	1.76
56	B_u	1278	1200	24.75
57	B_u	1203	1129	0.35
58	B_u	1196	1124	25.90
59	B_u	1116	1048	11.45
60	B_u	1054	990	16.19
61	B_u	1019	957	5.54
62	B_u	841	790	0.55
63	B_u	629	591	0.54
64	B_u	545	512	3.99
65	B_u	530	498	16.79
66	B_u	87	82	2.01

Unscaled Zero Point Vibrational Energy (zpe) 41257.5 cm^-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 38749.1 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/6-31+G**

A	B	C
0.09089	0.00976	0.00882

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

Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.010	0.638
N2	0.010	-0.638
C3	1.279	1.235
C4	-1.279	-1.235
C5	1.280	2.635
C6	-1.280	-2.635
C7	2.489	0.522
C8	-2.489	-0.522
C9	2.489	3.330
C10	-2.489	-3.330
C11	3.690	1.226
C12	-3.690	-1.226
C13	3.696	2.627
C14	-3.696	-2.627
H15	0.329	3.152
H16	-0.329	-3.152
H17	2.470	-0.559
H18	-2.470	0.559
H19	2.491	4.412
H20	-2.491	-4.412
H21	4.628	0.685
H22	-4.628	-0.685
H23	4.636	3.163
H24	-4.636	-3.163

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		1.2762	1.4213	2.2621	2.3773	3.5102	2.5026	2.7368	3.6738	4.6787	3.7471	4.1248	4.2065	4.9238	2.5367	3.8032	2.7536	2.4603	4.5279	5.6264	4.6383	4.8028	5.2884	5.9871
N2	1.2762		2.2621	1.4213	3.5102	2.3773	2.7368	2.5026	4.6787	3.6738	4.1248	3.7471	4.9238	4.2065	3.8032	2.5367	2.4603	2.7536	5.6264	4.5279	4.8028	4.6383	5.9871	5.2884
C3	1.4213	2.2621		3.5560	1.4000	4.6392	1.4042	4.1580	2.4197	5.9195	2.4107	5.5454	2.7890	6.2983	2.1397	4.6722	2.1522	3.8095	3.4006	6.7899	3.3930	6.2111	3.8712	7.3712
C4	2.2621	1.4213	3.5560		4.6392	1.4000	4.1580	1.4042	5.9195	2.4197	5.5454	2.4107	6.2983	2.7890	4.6722	2.1397	3.8095	2.1522	6.7899	3.4006	6.2111	3.3930	7.3712	3.8712
C5	2.3773	3.5102	1.4000	4.6392		5.8581	2.4344	4.9164	1.3951	7.0559	2.7917	6.2933	2.4161	7.2419	1.0823	6.0060	3.4075	4.2859	2.1509	7.9923	3.8741	6.7762	3.3975	8.2834
C6	3.5102	2.3773	4.6392	1.4000	5.8581		4.9164	2.4344	7.0559	1.3951	6.2933	2.7917	7.2419	2.4161	6.0060	1.0823	4.2859	3.4075	7.9923	2.1509	6.7762	3.8741	8.2834	3.3975
C7	2.5026	2.7368	1.4042	4.1580	2.4344	4.9164		5.0869	2.8083	6.2948	1.3920	6.4219	2.4265	6.9408	3.4033	4.6304	1.0806	4.9590	3.8903	7.0106	2.1444	7.2185	3.4038	8.0220
C8	2.7368	2.5026	4.1580	1.4042	4.9164	2.4344	5.0869		6.2948	2.8083	6.4219	1.3920	6.9408	2.4265	4.6304	3.4033	4.9590	1.0806	7.0106	3.8903	7.2185	2.1444	8.0220	3.4038
C9	3.6738	4.6787	2.4197	5.9195	1.3951	7.0559	2.8083	6.2948		8.3154	2.4228	7.6774	1.3966	8.5876	2.1673	7.0682	3.8887	5.6808	1.0820	9.2057	3.4015	8.1712	2.1532	9.6403
C10	4.6787	3.6738	5.9195	2.4197	7.0559	1.3951	6.2948	2.8083	8.3154		7.6774	2.4228	8.5876	1.3966	7.0682	2.1673	5.6808	3.8887	9.2057	1.0820	8.1712	3.4015	9.6403	2.1532
C11	3.7471	4.1248	2.4107	5.5454	2.7917	6.2933	1.3920	6.4219	2.4228	7.6774		7.7769	1.4012	8.3307	3.8736	5.9431	2.1620	6.1957	3.4045	8.3662	1.0824	8.5344	2.1560	9.4123
C12	4.1248	3.7471	5.5454	2.4107	6.2933	2.7917	6.4219	1.3920	7.6774	2.4228	7.7769		8.3307	1.4012	5.9431	3.8736	6.1957	2.1620	8.3662	3.4045	8.5344	1.0824	9.4123	2.1560
C13	4.2065	4.9238	2.7890	6.2983	2.4161	7.2419	2.4265	6.9408	1.3966	8.5876	1.4012	8.3307		9.0691	3.4074	7.0426	3.4135	6.5033	2.1538	9.3717	2.1541	8.9583	1.0822	10.1465
C14	4.9238	4.2065	6.2983	2.7890	7.2419	2.4161	6.9408	2.4265	8.5876	1.3966	8.3307	1.4012	9.0691		7.0426	3.4074	6.5033	3.4135	9.3717	2.1538	8.9583	2.1541	10.1465	1.0822
H15	2.5367	3.8032	2.1397	4.6722	1.0823	6.0060	3.4033	4.6304	2.1673	7.0682	3.8736	5.9431	3.4074	7.0426		6.3380	4.2834	3.8156	2.5022	8.0726	4.9560	6.2682	4.3068	8.0334
H16	3.8032	2.5367	4.6722	2.1397	6.0060	1.0823	4.6304	3.4033	7.0682	2.1673	5.9431	3.8736	7.0426	3.4074	6.3380		3.8156	4.2834	8.0726	2.5022	6.2682	4.9560	8.0334	4.3068
H17	2.7536	2.4603	2.1522	3.8095	3.4075	4.2859	1.0806	4.9590	3.8887	5.6808	2.1620	6.1957	3.4135	6.5033	4.2834	3.8156		5.0638	4.9708	6.2815	2.4906	7.0982	4.3065	7.5680
H18	2.4603	2.7536	3.8095	2.1522	4.2859	3.4075	4.9590	1.0806	5.6808	3.8887	6.1957	2.1620	6.5033	3.4135	3.8156	4.2834	5.0638		6.2815	4.9708	7.0982	2.4906	7.5680	4.3065
H19	4.5279	5.6264	3.4006	6.7899	2.1509	7.9923	3.8903	7.0106	1.0820	9.2057	3.4045	8.3662	2.1538	9.3717	2.5022	8.0726	4.9708	6.2815		10.1335	4.2964	8.7551	2.4822	10.4011
H20	5.6264	4.5279	6.7899	3.4006	7.9923	2.1509	7.0106	3.8903	9.2057	1.0820	8.3662	3.4045	9.3717	2.1538	8.0726	2.5022	6.2815	4.9708	10.1335		8.7551	4.2964	10.4011	2.4822
H21	4.6383	4.8028	3.3930	6.2111	3.8741	6.7762	2.1444	7.2185	3.4015	8.1712	1.0824	8.5344	2.1541	8.9583	4.9560	6.2682	2.4906	7.0982	4.2964	8.7551		9.3559	2.4786	10.0311
H22	4.8028	4.6383	6.2111	3.3930	6.7762	3.8741	7.2185	2.1444	8.1712	3.4015	8.5344	1.0824	8.9583	2.1541	6.2682	4.9560	7.0982	2.4906	8.7551	4.2964	9.3559		10.0311	2.4786
H23	5.2884	5.9871	3.8712	7.3712	3.3975	8.2834	3.4038	8.0220	2.1532	9.6403	2.1560	9.4123	1.0822	10.1465	4.3068	8.0334	4.3065	7.5680	2.4822	10.4011	2.4786	10.0311		11.2249
H24	5.9871	5.2884	7.3712	3.8712	8.2834	3.3975	8.0220	3.4038	9.6403	2.1532	9.4123	2.1560	10.1465	1.0822	8.0334	4.3068	7.5680	4.3065	10.4011	2.4822	10.0311	2.4786	11.2249

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	113.878	N1	C3	C5	114.843
N1	C3	C7	124.675	N2	N1	C3	113.878
N2	C4	C6	114.843	N2	C4	C8	124.675
C3	C5	C9	119.926	C3	C5	H15	118.527
C3	C7	C11	119.114	C3	C7	H17	119.453
C4	C6	C10	119.926	C4	C6	H16	118.527
C4	C8	C12	119.114	C4	C8	H18	119.453
C5	C3	C7	120.482	C5	C9	C13	119.869
C5	C9	H19	119.992	C6	C4	C8	120.482
C6	C10	C14	119.869	C6	C10	H20	119.992
C7	C11	C13	120.623	C7	C11	H21	119.622
C8	C12	C14	120.623	C8	C12	H22	119.622
C9	C5	H15	121.547	C9	C13	C11	119.986
C9	C13	H23	120.069	C10	C6	H16	121.547
C10	C14	C12	119.986	C10	C14	H24	120.069
C11	C7	H17	121.433	C11	C13	H23	119.945
C12	C8	H18	121.433	C12	C14	H24	119.945
C13	C9	H19	120.140	C13	C11	H21	119.756
C14	C10	H20	120.140	C14	C12	H22	119.756

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: MP2=FULL/6-31+G**

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/6-31+G**

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)