CCCBDB calculation results Page

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

Energy calculated at wB97X-D/cc-pVTZ

	hartrees
Energy at 0K	-572.741721
Energy at 298.15K
HF Energy	-572.741721
Nuclear repulsion energy	753.997239

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 wB97X-D/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3240	3098	0.00
2	A_g	3230	3088	0.00
3	A_g	3220	3079	0.00
4	A_g	3210	3069	0.00
5	A_g	3199	3059	0.00
6	A_g	1683	1609	0.00
7	A_g	1668	1595	0.00
8	A_g	1619	1548	0.00
9	A_g	1528	1461	0.00
10	A_g	1505	1438	0.00
11	A_g	1353	1293	0.00
12	A_g	1349	1289	0.00
13	A_g	1221	1167	0.00
14	A_g	1191	1139	0.00
15	A_g	1181	1129	0.00
16	A_g	1106	1058	0.00
17	A_g	1053	1007	0.00
18	A_g	1029	983	0.00
19	A_g	949	907	0.00
20	A_g	689	658	0.00
21	A_g	631	603	0.00
22	A_g	308	295	0.00
23	A_g	224	215	0.00
24	A_u	1031	985	0.22
25	A_u	1011	966	0.07
26	A_u	972	929	8.13
27	A_u	865	827	0.01
28	A_u	809	774	52.67
29	A_u	713	681	89.28
30	A_u	565	540	20.58
31	A_u	421	402	0.05
32	A_u	312	298	0.57
33	A_u	60	58	1.37
34	A_u	32i	31i	0.00
35	B_g	1031	985	0.00
36	B_g	1012	967	0.00
37	B_g	965	923	0.00
38	B_g	866	828	0.00
39	B_g	786	751	0.00
40	B_g	710	679	0.00
41	B_g	490	469	0.00
42	B_g	423	404	0.00
43	B_g	246	235	0.00
44	B_g	74	71	0.00
45	B_u	3241	3098	11.06
46	B_u	3230	3088	29.22
47	B_u	3220	3079	29.88
48	B_u	3210	3069	15.88
49	B_u	3199	3059	1.19
50	B_u	1675	1602	0.88
51	B_u	1660	1587	5.17
52	B_u	1537	1470	13.42
53	B_u	1503	1437	14.39
54	B_u	1353	1294	5.45
55	B_u	1338	1279	6.06
56	B_u	1269	1213	19.06
57	B_u	1189	1137	1.44
58	B_u	1183	1131	27.90
59	B_u	1111	1062	13.34
60	B_u	1053	1007	15.96
61	B_u	1028	983	2.72
62	B_u	846	808	0.22
63	B_u	637	609	0.53
64	B_u	552	528	2.50
65	B_u	533	509	25.80
66	B_u	77	74	1.85

Unscaled Zero Point Vibrational Energy (zpe) 42179.6 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 40323.7 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 wB97X-D/cc-pVTZ

A	B	C
0.09250	0.00984	0.00889

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

Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.004	0.616
N2	0.004	-0.616
C3	1.280	1.229
C4	-1.280	-1.229
C5	1.282	2.616
C6	-1.282	-2.616
C7	2.483	0.526
C8	-2.483	-0.526
C9	2.483	3.309
C10	-2.483	-3.309
C11	3.676	1.222
C12	-3.676	-1.222
C13	3.680	2.613
C14	-3.680	-2.613
H15	0.333	3.136
H16	-0.333	-3.136
H17	2.465	-0.554
H18	-2.465	0.554
H19	2.481	4.391
H20	-2.481	-4.391
H21	4.613	0.680
H22	-4.613	-0.680
H23	4.620	3.149
H24	-4.620	-3.149

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		1.2330	1.4222	2.2439	2.3775	3.4766	2.4878	2.7296	3.6651	4.6431	3.7289	4.1067	4.1897	4.8933	2.5415	3.7665	2.7318	2.4618	4.5188	5.5867	4.6166	4.7881	5.2712	5.9569
N2	1.2330		2.2439	1.4222	3.4766	2.3775	2.7296	2.4878	4.6431	3.6651	4.1067	3.7289	4.8933	4.1897	3.7665	2.5415	2.4618	2.7318	5.5867	4.5188	4.7881	4.6166	5.9569	5.2712
C3	1.4222	2.2439		3.5489	1.3876	4.6207	1.3932	4.1516	2.4030	5.8952	2.3959	5.5287	2.7704	6.2738	2.1288	4.6531	2.1410	3.8049	3.3824	6.7622	3.3774	6.1942	3.8520	7.3463
C4	2.2439	1.4222	3.5489		4.6207	1.3876	4.1516	1.3932	5.8952	2.4030	5.5287	2.3959	6.2738	2.7704	4.6531	2.1288	3.8049	2.1410	6.7622	3.3824	6.1942	3.3774	7.3463	3.8520
C5	2.3775	3.4766	1.3876	4.6207		5.8273	2.4111	4.9036	1.3863	7.0205	2.7707	6.2699	2.3980	7.2087	1.0815	5.9745	3.3843	4.2765	2.1416	7.9538	3.8525	6.7539	3.3798	8.2502
C6	3.4766	2.3775	4.6207	1.3876	5.8273		4.9036	2.4111	7.0205	1.3863	6.2699	2.7707	7.2087	2.3980	5.9745	1.0815	4.2765	3.3843	7.9538	2.1416	6.7539	3.8525	8.2502	3.3798
C7	2.4878	2.7296	1.3932	4.1516	2.4111	4.9036		5.0754	2.7838	6.2738	1.3814	6.4016	2.4062	6.9157	3.3811	4.6188	1.0802	4.9473	3.8652	6.9865	2.1356	7.1970	3.3834	7.9964
C8	2.7296	2.4878	4.1516	1.3932	4.9036	2.4111	5.0754		6.2738	2.7838	6.4016	1.3814	6.9157	2.4062	4.6188	3.3811	4.9473	1.0802	6.9865	3.8652	7.1970	2.1356	7.9964	3.3834
C9	3.6651	4.6431	2.4030	5.8952	1.3863	7.0205	2.7838	6.2738		8.2742	2.4048	7.6457	1.3852	8.5469	2.1565	7.0332	3.8639	5.6626	1.0814	9.1614	3.3835	8.1401	2.1429	9.5994
C10	4.6431	3.6651	5.8952	2.4030	7.0205	1.3863	6.2738	2.7838	8.2742		7.6457	2.4048	8.5469	1.3852	7.0332	2.1565	5.6626	3.8639	9.1614	1.0814	8.1401	3.3835	9.5994	2.1429
C11	3.7289	4.1067	2.3959	5.5287	2.7707	6.2699	1.3814	6.4016	2.4048	7.6457		7.7472	1.3912	8.2953	3.8519	5.9209	2.1498	6.1766	3.3870	8.3312	1.0817	8.5040	2.1458	9.3763
C12	4.1067	3.7289	5.5287	2.3959	6.2699	2.7707	6.4016	1.3814	7.6457	2.4048	7.7472		8.2953	1.3912	5.9209	3.8519	6.1766	2.1498	8.3312	3.3870	8.5040	1.0817	9.3763	2.1458
C13	4.1897	4.8933	2.7704	6.2738	2.3980	7.2087	2.4062	6.9157	1.3852	8.5469	1.3912	8.2953		9.0264	3.3874	7.0106	3.3924	6.4801	2.1444	9.3279	2.1456	8.9226	1.0817	10.1033
C14	4.8933	4.1897	6.2738	2.7704	7.2087	2.3980	6.9157	2.4062	8.5469	1.3852	8.2953	1.3912	9.0264		7.0106	3.3874	6.4801	3.3924	9.3279	2.1444	8.9226	2.1456	10.1033	1.0817
H15	2.5415	3.7665	2.1288	4.6531	1.0815	5.9745	3.3811	4.6188	2.1565	7.0332	3.8519	5.9209	3.3874	7.0106		6.3065	4.2614	3.8065	2.4879	8.0354	4.9337	6.2468	4.2864	8.0014
H16	3.7665	2.5415	4.6531	2.1288	5.9745	1.0815	4.6188	3.3811	7.0332	2.1565	5.9209	3.8519	7.0106	3.3874	6.3065		3.8065	4.2614	8.0354	2.4879	6.2468	4.9337	8.0014	4.2864
H17	2.7318	2.4618	2.1410	3.8049	3.3843	4.2765	1.0802	4.9473	3.8639	5.6626	2.1498	6.1766	3.3924	6.4801	4.2614	3.8065		5.0524	4.9453	6.2592	2.4777	7.0783	4.2846	7.5442
H18	2.4618	2.7318	3.8049	2.1410	4.2765	3.3843	4.9473	1.0802	5.6626	3.8639	6.1766	2.1498	6.4801	3.3924	3.8065	4.2614	5.0524		6.2592	4.9453	7.0783	2.4777	7.5442	4.2846
H19	4.5188	5.5867	3.3824	6.7622	2.1416	7.9538	3.8652	6.9865	1.0814	9.1614	3.3870	8.3312	2.1444	9.3279	2.4879	8.0354	4.9453	6.2592		10.0867	4.2790	8.7201	2.4729	10.3569
H20	5.5867	4.5188	6.7622	3.3824	7.9538	2.1416	6.9865	3.8652	9.1614	1.0814	8.3312	3.3870	9.3279	2.1444	8.0354	2.4879	6.2592	4.9453	10.0867		8.7201	4.2790	10.3569	2.4729
H21	4.6166	4.7881	3.3774	6.1942	3.8525	6.7539	2.1356	7.1970	3.3835	8.1401	1.0817	8.5040	2.1456	8.9226	4.9337	6.2468	2.4777	7.0783	4.2790	8.7201		9.3251	2.4683	9.9948
H22	4.7881	4.6166	6.1942	3.3774	6.7539	3.8525	7.1970	2.1356	8.1401	3.3835	8.5040	1.0817	8.9226	2.1456	6.2468	4.9337	7.0783	2.4777	8.7201	4.2790	9.3251		9.9948	2.4683
H23	5.2712	5.9569	3.8520	7.3463	3.3798	8.2502	3.3834	7.9964	2.1429	9.5994	2.1458	9.3763	1.0817	10.1033	4.2864	8.0014	4.2846	7.5442	2.4729	10.3569	2.4683	9.9948		11.1812
H24	5.9569	5.2712	7.3463	3.8520	8.2502	3.3798	7.9964	3.3834	9.5994	2.1429	9.3763	2.1458	10.1033	1.0817	8.0014	4.2864	7.5442	4.2846	10.3569	2.4729	9.9948	2.4683	11.1812

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	115.181	N1	C3	C5	115.588
N1	C3	C7	124.173	N2	N1	C3	115.181
N2	C4	C6	115.588	N2	C4	C8	124.173
C3	C5	C9	120.068	C3	C5	H15	118.604
C3	C7	C11	119.429	C3	C7	H17	119.361
C4	C6	C10	120.068	C4	C6	H16	118.604
C4	C8	C12	119.429	C4	C8	H18	119.361
C5	C3	C7	120.239	C5	C9	C13	119.822
C5	C9	H19	119.911	C6	C4	C8	120.239
C6	C10	C14	119.822	C6	C10	H20	119.911
C7	C11	C13	120.418	C7	C11	H21	119.734
C8	C12	C14	120.418	C8	C12	H22	119.734
C9	C5	H15	121.329	C9	C13	C11	120.024
C9	C13	H23	120.109	C10	C6	H16	121.329
C10	C14	C12	120.024	C10	C14	H24	120.109
C11	C7	H17	121.210	C11	C13	H23	119.868
C12	C8	H18	121.210	C12	C14	H24	119.868
C13	C9	H19	120.266	C13	C11	H21	119.848
C14	C10	H20	120.266	C14	C12	H22	119.848

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	N	-0.100
2	N	-0.100
3	C	0.110
4	C	0.110
5	C	-0.121
6	C	-0.121
7	C	-0.149
8	C	-0.149
9	C	-0.113
10	C	-0.113
11	C	-0.109
12	C	-0.109
13	C	-0.111
14	C	-0.111
15	H	0.119
16	H	0.119
17	H	0.120
18	H	0.120
19	H	0.118
20	H	0.118
21	H	0.118
22	H	0.118
23	H	0.117
24	H	0.117

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	-66.721	4.628	0.000
y	4.628	-69.020	0.000
z	0.000	0.000	-86.212

Traceless
	x	y	z
x	10.896	4.628	0.000
y	4.628	7.446	0.000
z	0.000	0.000	-18.342

Polar
3z²-r²	-36.684
x²-y²	2.299
xy	4.628
xz	0.000
yz	0.000

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

	x	y	z
x	33.231	9.204	0.000
y	9.204	29.746	0.000
z	0.000	0.000	10.212

<r²> (average value of r²) Å²

<r²>	1087.827
(<r²>)^1/2	32.982

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: wB97X-D/cc-pVTZ

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: wB97X-D/cc-pVTZ

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)