CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G**

	hartrees
Energy at 0K	-572.777838
Energy at 298.15K	-572.789255
HF Energy	-572.777838
Nuclear repulsion energy	749.374887

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 B3LYP/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3230	3103	0.00
2	A_g	3213	3087	0.00
3	A_g	3203	3078	0.00
4	A_g	3192	3067	0.00
5	A_g	3182	3057	0.00
6	A_g	1657	1593	0.00
7	A_g	1643	1578	0.00
8	A_g	1559	1498	0.00
9	A_g	1516	1456	0.00
10	A_g	1487	1429	0.00
11	A_g	1370	1316	0.00
12	A_g	1344	1291	0.00
13	A_g	1213	1165	0.00
14	A_g	1186	1139	0.00
15	A_g	1168	1122	0.00
16	A_g	1101	1058	0.00
17	A_g	1046	1005	0.00
18	A_g	1017	977	0.00
19	A_g	940	903	0.00
20	A_g	684	657	0.00
21	A_g	627	602	0.00
22	A_g	307	295	0.00
23	A_g	225	216	0.00
24	A_u	1009	969	0.77
25	A_u	989	951	0.03
26	A_u	955	917	7.55
27	A_u	865	831	0.01
28	A_u	800	769	54.01
29	A_u	706	678	53.87
30	A_u	561	539	6.84
31	A_u	419	403	0.01
32	A_u	309	297	0.80
33	A_u	64	62	1.17
34	A_u	26	25	0.04
35	B_g	1008	969	0.00
36	B_g	990	951	0.00
37	B_g	950	913	0.00
38	B_g	865	831	0.00
39	B_g	781	751	0.00
40	B_g	699	672	0.00
41	B_g	492	473	0.00
42	B_g	423	406	0.00
43	B_g	259	249	0.00
44	B_g	107	103	0.00
45	B_u	3230	3103	8.84
46	B_u	3213	3087	35.37
47	B_u	3203	3077	53.50
48	B_u	3192	3067	24.87
49	B_u	3182	3057	2.69
50	B_u	1654	1589	3.28
51	B_u	1637	1573	4.72
52	B_u	1528	1468	10.38
53	B_u	1495	1436	11.78
54	B_u	1367	1314	7.93
55	B_u	1337	1284	2.31
56	B_u	1261	1211	23.23
57	B_u	1186	1139	0.18
58	B_u	1179	1133	34.14
59	B_u	1105	1062	11.45
60	B_u	1046	1005	10.24
61	B_u	1016	976	3.42
62	B_u	839	806	0.59
63	B_u	632	608	0.57
64	B_u	547	525	6.55
65	B_u	531	510	25.07
66	B_u	87	83	1.81

Unscaled Zero Point Vibrational Energy (zpe) 41924.1 cm^-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 40280.6 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 B3LYP/6-31G**

A	B	C
0.09115	0.00974	0.00880

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

Geometric Data calculated at B3LYP/6-31G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.004	0.630
N2	0.004	-0.630
C3	1.281	1.233
C4	-1.281	-1.233
C5	1.287	2.634
C6	-1.287	-2.634
C7	2.495	0.526
C8	-2.495	-0.526
C9	2.495	3.329
C10	-2.495	-3.329
C11	3.696	1.226
C12	-3.696	-1.226
C13	3.701	2.627
C14	-3.701	-2.627
H15	0.334	3.153
H16	-0.334	-3.153
H17	2.468	-0.557
H18	-2.468	0.557
H19	2.497	4.415
H20	-2.497	-4.415
H21	4.637	0.682
H22	-4.637	-0.682
H23	4.644	3.165
H24	-4.644	-3.165

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		1.2604	1.4191	2.2588	2.3841	3.5076	2.5017	2.7468	3.6787	4.6782	3.7477	4.1323	4.2088	4.9270	2.5452	3.7974	2.7427	2.4655	4.5366	5.6277	4.6409	4.8149	5.2946	5.9947
N2	1.2604		2.2588	1.4191	3.5076	2.3841	2.7468	2.5017	4.6782	3.6787	4.1323	3.7477	4.9270	4.2088	3.7974	2.5452	2.4655	2.7427	5.6277	4.5366	4.8149	4.6409	5.9947	5.2946
C3	1.4191	2.2588		3.5557	1.4010	4.6424	1.4055	4.1660	2.4228	5.9225	2.4154	5.5511	2.7929	6.3021	2.1403	4.6739	2.1484	3.8096	3.4065	6.7952	3.4009	6.2195	3.8790	7.3790
C4	2.2588	1.4191	3.5557		4.6424	1.4010	4.1660	1.4055	5.9225	2.4228	5.5511	2.4154	6.3021	2.7929	4.6739	2.1403	3.8096	2.1484	6.7952	3.4065	6.2195	3.4009	7.3790	3.8790
C5	2.3841	3.5076	1.4010	4.6424		5.8640	2.4294	4.9295	1.3938	7.0622	2.7901	6.3036	2.4137	7.2500	1.0853	6.0100	3.4026	4.2920	2.1528	8.0010	3.8764	6.7892	3.3987	8.2956
C6	3.5076	2.3841	4.6424	1.4010	5.8640		4.9295	2.4294	7.0622	1.3938	6.3036	2.7901	7.2500	2.4137	6.0100	1.0853	4.2920	3.4026	8.0010	2.1528	6.7892	3.8764	8.2956	3.3987
C7	2.5017	2.7468	1.4055	4.1660	2.4294	4.9295		5.1008	2.8030	6.3069	1.3894	6.4347	2.4216	6.9527	3.4014	4.6415	1.0837	4.9640	3.8888	7.0245	2.1468	7.2338	3.4028	8.0377
C8	2.7468	2.5017	4.1660	1.4055	4.9295	2.4294	5.1008		6.3069	2.8030	6.4347	1.3894	6.9527	2.4216	4.6415	3.4014	4.9640	1.0837	7.0245	3.8888	7.2338	2.1468	8.0377	3.4028
C9	3.6787	4.6782	2.4228	5.9225	1.3938	7.0622	2.8030	6.3069		8.3216	2.4221	7.6867	1.3956	8.5949	2.1686	7.0729	3.8864	5.6857	1.0858	9.2143	3.4046	8.1829	2.1553	9.6516
C10	4.6782	3.6787	5.9225	2.4228	7.0622	1.3938	6.3069	2.8030	8.3216		7.6867	2.4221	8.5949	1.3956	7.0729	2.1686	5.6857	3.8864	9.2143	1.0858	8.1829	3.4046	9.6516	2.1553
C11	3.7477	4.1323	2.4154	5.5511	2.7901	6.3036	1.3894	6.4347	2.4221	7.6867		7.7881	1.4008	8.3402	3.8751	5.9511	2.1646	6.2007	3.4074	8.3770	1.0863	8.5483	2.1585	9.4256
C12	4.1323	3.7477	5.5511	2.4154	6.3036	2.7901	6.4347	1.3894	7.6867	2.4221	7.7881		8.3402	1.4008	5.9511	3.8751	6.2007	2.1646	8.3770	3.4074	8.5483	1.0863	9.4256	2.1585
C13	4.2088	4.9270	2.7929	6.3021	2.4137	7.2500	2.4216	6.9527	1.3956	8.5949	1.4008	8.3402		9.0769	3.4079	7.0488	3.4139	6.5074	2.1563	9.3809	2.1576	8.9703	1.0861	10.1582
C14	4.9270	4.2088	6.3021	2.7929	7.2500	2.4137	6.9527	2.4216	8.5949	1.3956	8.3402	1.4008	9.0769		7.0488	3.4079	6.5074	3.4139	9.3809	2.1563	8.9703	2.1576	10.1582	1.0861
H15	2.5452	3.7974	2.1403	4.6739	1.0853	6.0100	3.4014	4.6415	2.1686	7.0729	3.8751	5.9511	3.4079	7.0488		6.3410	4.2800	3.8201	2.5042	8.0802	4.9614	6.2782	4.3104	8.0436
H16	3.7974	2.5452	4.6739	2.1403	6.0100	1.0853	4.6415	3.4014	7.0729	2.1686	5.9511	3.8751	7.0488	3.4079	6.3410		3.8201	4.2800	8.0802	2.5042	6.2782	4.9614	8.0436	4.3104
H17	2.7427	2.4655	2.1484	3.8096	3.4026	4.2920	1.0837	4.9640	3.8864	5.6857	2.1646	6.2007	3.4139	6.5074	4.2800	3.8201		5.0609	4.9723	6.2881	2.4974	7.1061	4.3112	7.5759
H18	2.4655	2.7427	3.8096	2.1484	4.2920	3.4026	4.9640	1.0837	5.6857	3.8864	6.2007	2.1646	6.5074	3.4139	3.8201	4.2800	5.0609		6.2881	4.9723	7.1061	2.4974	7.5759	4.3112
H19	4.5366	5.6277	3.4065	6.7952	2.1528	8.0010	3.8888	7.0245	1.0858	9.2143	3.4074	8.3770	2.1563	9.3809	2.5042	8.0802	4.9723	6.2881		10.1447	4.3027	8.7676	2.4851	10.4142
H20	5.6277	4.5366	6.7952	3.4065	8.0010	2.1528	7.0245	3.8888	9.2143	1.0858	8.3770	3.4074	9.3809	2.1563	8.0802	2.5042	6.2881	4.9723	10.1447		8.7676	4.3027	10.4142	2.4851
H21	4.6409	4.8149	3.4009	6.2195	3.8764	6.7892	2.1468	7.2338	3.4046	8.1829	1.0863	8.5483	2.1576	8.9703	4.9614	6.2782	2.4974	7.1061	4.3027	8.7676		9.3730	2.4825	10.0468
H22	4.8149	4.6409	6.2195	3.4009	6.7892	3.8764	7.2338	2.1468	8.1829	3.4046	8.5483	1.0863	8.9703	2.1576	6.2782	4.9614	7.1061	2.4974	8.7676	4.3027	9.3730		10.0468	2.4825
H23	5.2946	5.9947	3.8790	7.3790	3.3987	8.2956	3.4028	8.0377	2.1553	9.6516	2.1585	9.4256	1.0861	10.1582	4.3104	8.0436	4.3112	7.5759	2.4851	10.4142	2.4825	10.0468		11.2405
H24	5.9947	5.2946	7.3790	3.8790	8.2956	3.3987	8.0377	3.4028	9.6516	2.1553	9.4256	2.1585	10.1582	1.0861	8.0436	4.3104	7.5759	4.3112	10.4142	2.4851	10.0468	2.4825	11.2405

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	114.778	N1	C3	C5	115.424
N1	C3	C7	124.665	N2	N1	C3	114.778
N2	C4	C6	115.424	N2	C4	C8	124.665
C3	C5	C9	120.199	C3	C5	H15	118.268
C3	C7	C11	119.587	C3	C7	H17	118.759
C4	C6	C10	120.199	C4	C6	H16	118.268
C4	C8	C12	119.587	C4	C8	H18	118.759
C5	C3	C7	119.911	C5	C9	C13	119.840
C5	C9	H19	119.992	C6	C4	C8	119.911
C6	C10	C14	119.840	C6	C10	H20	119.992
C7	C11	C13	120.430	C7	C11	H21	119.755
C8	C12	C14	120.430	C8	C12	H22	119.755
C9	C5	H15	121.532	C9	C13	C11	120.032
C9	C13	H23	120.053	C10	C6	H16	121.532
C10	C14	C12	120.032	C10	C14	H24	120.053
C11	C7	H17	121.654	C11	C13	H23	119.915
C12	C8	H18	121.654	C12	C14	H24	119.915
C13	C9	H19	120.168	C13	C11	H21	119.815
C14	C10	H20	120.168	C14	C12	H22	119.815

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G** Charges (e)

Number	Element	Mulliken
1	N	-0.304
2	N	-0.304
3	C	0.237
4	C	0.237
5	C	-0.080
6	C	-0.080
7	C	-0.059
8	C	-0.059
9	C	-0.095
10	C	-0.095
11	C	-0.104
12	C	-0.104
13	C	-0.074
14	C	-0.074
15	H	0.097
16	H	0.097
17	H	0.109
18	H	0.109
19	H	0.091
20	H	0.091
21	H	0.092
22	H	0.092
23	H	0.090
24	H	0.090

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	-66.085	4.935	0.000
y	4.935	-68.597	0.000
z	0.000	0.000	-84.637

Traceless
	x	y	z
x	10.532	4.935	0.000
y	4.935	6.764	0.000
z	0.000	0.000	-17.296

Polar
3z²-r²	-34.593
x²-y²	2.512
xy	4.935
xz	0.000
yz	0.000

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

	x	y	z
x	34.292	11.072	0.000
y	11.072	29.859	0.000
z	0.000	0.000	6.765

<r²> (average value of r²) Å²

<r²>	1098.713
(<r²>)^1/2	33.147

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: B3LYP/6-31G**

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: B3LYP/6-31G**

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)