CCCBDB calculation results Page

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

Energy calculated at B1B95/6-31G(2df,p)

	hartrees
Energy at 0K	-572.546829
Energy at 298.15K	-572.558144
HF Energy	-572.546829
Nuclear repulsion energy	754.653992

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 B1B95/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3244	3107	0.00
2	A_g	3233	3096	0.00
3	A_g	3223	3087	0.00
4	A_g	3213	3077	0.00
5	A_g	3203	3067	0.00
6	A_g	1675	1605	0.00
7	A_g	1658	1587	0.00
8	A_g	1595	1528	0.00
9	A_g	1510	1446	0.00
10	A_g	1490	1427	0.00
11	A_g	1383	1324	0.00
12	A_g	1324	1268	0.00
13	A_g	1219	1168	0.00
14	A_g	1177	1128	0.00
15	A_g	1161	1112	0.00
16	A_g	1089	1043	0.00
17	A_g	1045	1001	0.00
18	A_g	1015	972	0.00
19	A_g	942	902	0.00
20	A_g	672	644	0.00
21	A_g	610	584	0.00
22	A_g	302	289	0.00
23	A_g	211	202	0.00
24	A_u	1016	973	1.43
25	A_u	991	949	0.02
26	A_u	966	925	7.12
27	A_u	875	838	0.02
28	A_u	815	780	46.39
29	A_u	715	685	57.87
30	A_u	565	541	8.40
31	A_u	415	398	0.01
32	A_u	309	296	0.63
33	A_u	64	61	1.15
34	A_u	22	21	0.03
35	B_g	1016	973	0.00
36	B_g	991	949	0.00
37	B_g	960	920	0.00
38	B_g	876	839	0.00
39	B_g	794	760	0.00
40	B_g	709	679	0.00
41	B_g	494	473	0.00
42	B_g	418	401	0.00
43	B_g	255	244	0.00
44	B_g	96	92	0.00
45	B_u	3244	3107	10.94
46	B_u	3233	3096	34.84
47	B_u	3223	3087	31.70
48	B_u	3213	3077	15.74
49	B_u	3203	3067	2.55
50	B_u	1667	1596	2.34
51	B_u	1651	1581	5.20
52	B_u	1523	1459	11.73
53	B_u	1490	1427	14.03
54	B_u	1379	1321	7.80
55	B_u	1319	1263	1.21
56	B_u	1275	1221	23.95
57	B_u	1178	1128	0.18
58	B_u	1163	1114	28.44
59	B_u	1093	1047	12.71
60	B_u	1044	1000	13.97
61	B_u	1013	970	4.34
62	B_u	842	806	0.67
63	B_u	619	592	0.95
64	B_u	534	512	1.51
65	B_u	521	499	26.32
66	B_u	54	52	1.70

Unscaled Zero Point Vibrational Energy (zpe) 42017.6 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 40240.3 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 B1B95/6-31G(2df,p)

A	B	C
0.09232	0.00989	0.00893

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

Geometric Data calculated at B1B95/6-31G(2df,p)

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.007	0.623
N2	0.007	-0.623
C3	1.268	1.227
C4	-1.268	-1.227
C5	1.273	2.618
C6	-1.273	-2.618
C7	2.473	0.524
C8	-2.473	-0.524
C9	2.473	3.310
C10	-2.473	-3.310
C11	3.666	1.219
C12	-3.666	-1.219
C13	3.670	2.611
C14	-3.670	-2.611
H15	0.320	3.132
H16	-0.320	-3.132
H17	2.443	-0.556
H18	-2.443	0.556
H19	2.474	4.392
H20	-2.474	-4.392
H21	4.604	0.677
H22	-4.604	-0.677
H23	4.611	3.147
H24	-4.611	-3.147

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		1.2461	1.4114	2.2391	2.3703	3.4793	2.4819	2.7192	3.6563	4.6416	3.7210	4.0960	4.1803	4.8861	2.5298	3.7675	2.7193	2.4366	4.5125	5.5889	4.6112	4.7767	5.2630	5.9505
N2	1.2461		2.2391	1.4114	3.4793	2.3703	2.7192	2.4819	4.6416	3.6563	4.0960	3.7210	4.8861	4.1803	3.7675	2.5298	2.4366	2.7193	5.5889	4.5125	4.7767	4.6112	5.9505	5.2630
C3	1.4114	2.2391		3.5296	1.3905	4.6090	1.3948	4.1306	2.4056	5.8803	2.3976	5.5070	2.7719	6.2544	2.1272	4.6392	2.1359	3.7712	3.3867	6.7514	3.3805	6.1730	3.8548	7.3280
C4	2.2391	1.4114	3.5296		4.6090	1.3905	4.1306	1.3948	5.8803	2.4056	5.5070	2.3976	6.2544	2.7719	4.6392	2.1272	3.7712	2.1359	6.7514	3.3867	6.1730	3.3805	7.3280	3.8548
C5	2.3703	3.4793	1.3905	4.6090		5.8219	2.4131	4.8890	1.3849	7.0118	2.7717	6.2540	2.3972	7.1954	1.0826	5.9660	3.3831	4.2494	2.1425	7.9486	3.8548	6.7374	3.3796	8.2375
C6	3.4793	2.3703	4.6090	1.3905	5.8219		4.8890	2.4131	7.0118	1.3849	6.2540	2.7717	7.1954	2.3972	5.9660	1.0826	4.2494	3.3831	7.9486	2.1425	6.7374	3.8548	8.2375	3.3796
C7	2.4819	2.7192	1.3948	4.1306	2.4131	4.8890		5.0552	2.7854	6.2574	1.3806	6.3811	2.4058	6.8965	3.3812	4.6003	1.0811	4.9157	3.8681	6.9741	2.1365	7.1776	3.3842	7.9785
C8	2.7192	2.4819	4.1306	1.3948	4.8890	2.4131	5.0552		6.2574	2.7854	6.3811	1.3806	6.8965	2.4058	4.6003	3.3812	4.9157	1.0811	6.9741	3.8681	7.1776	2.1365	7.9785	3.3842
C9	3.6563	4.6416	2.4056	5.8803	1.3849	7.0118	2.7854	6.2574		8.2627	2.4071	7.6282	1.3864	8.5315	2.1601	7.0205	3.8662	5.6341	1.0827	9.1535	3.3867	8.1222	2.1443	9.5848
C10	4.6416	3.6563	5.8803	2.4056	7.0118	1.3849	6.2574	2.7854	8.2627		7.6282	2.4071	8.5315	1.3864	7.0205	2.1601	5.6341	3.8662	9.1535	1.0827	8.1222	3.3867	9.5848	2.1443
C11	3.7210	4.0960	2.3976	5.5070	2.7717	6.2540	1.3806	6.3811	2.4071	7.6282		7.7262	1.3919	8.2754	3.8538	5.9002	2.1558	6.1445	3.3898	8.3173	1.0831	8.4840	2.1475	9.3577
C12	4.0960	3.7210	5.5070	2.3976	6.2540	2.7717	6.3811	1.3806	7.6282	2.4071	7.7262		8.2754	1.3919	5.9002	3.8538	6.1445	2.1558	8.3173	3.3898	8.4840	1.0831	9.3577	2.1475
C13	4.1803	4.8861	2.7719	6.2544	2.3972	7.1954	2.4058	6.8965	1.3864	8.5315	1.3919	8.2754		9.0080	3.3904	6.9925	3.3967	6.4490	2.1460	9.3161	2.1471	8.9032	1.0829	10.0861
C14	4.8861	4.1803	6.2544	2.7719	7.1954	2.3972	6.8965	2.4058	8.5315	1.3864	8.2754	1.3919	9.0080		6.9925	3.3904	6.4490	3.3967	9.3161	2.1460	8.9032	2.1471	10.0861	1.0829
H15	2.5298	3.7675	2.1272	4.6392	1.0826	5.9660	3.3812	4.6003	2.1601	7.0205	3.8538	5.9002	3.3904	6.9925		6.2956	4.2554	3.7768	2.4956	8.0257	4.9369	6.2248	4.2909	7.9835
H16	3.7675	2.5298	4.6392	2.1272	5.9660	1.0826	4.6003	3.3812	7.0205	2.1601	5.9002	3.8538	6.9925	3.3904	6.2956		3.7768	4.2554	8.0257	2.4956	6.2248	4.9369	7.9835	4.2909
H17	2.7193	2.4366	2.1359	3.7712	3.3831	4.2494	1.0811	4.9157	3.8662	5.6341	2.1558	6.1445	3.3967	6.4490	4.2554	3.7768		5.0110	4.9489	6.2359	2.4881	7.0476	4.2916	7.5145
H18	2.4366	2.7193	3.7712	2.1359	4.2494	3.3831	4.9157	1.0811	5.6341	3.8662	6.1445	2.1558	6.4490	3.3967	3.7768	4.2554	5.0110		6.2359	4.9489	7.0476	2.4881	7.5145	4.2916
H19	4.5125	5.5889	3.3867	6.7514	2.1425	7.9486	3.8681	6.9741	1.0827	9.1535	3.3898	8.3173	2.1460	9.3161	2.4956	8.0257	4.9489	6.2359		10.0819	4.2823	8.7057	2.4734	10.3458
H20	5.5889	4.5125	6.7514	3.3867	7.9486	2.1425	6.9741	3.8681	9.1535	1.0827	8.3173	3.3898	9.3161	2.1460	8.0257	2.4956	6.2359	4.9489	10.0819		8.7057	4.2823	10.3458	2.4734
H21	4.6112	4.7767	3.3805	6.1730	3.8548	6.7374	2.1365	7.1776	3.3867	8.1222	1.0831	8.4840	2.1471	8.9032	4.9369	6.2248	2.4881	7.0476	4.2823	8.7057		9.3064	2.4700	9.9767
H22	4.7767	4.6112	6.1730	3.3805	6.7374	3.8548	7.1776	2.1365	8.1222	3.3867	8.4840	1.0831	8.9032	2.1471	6.2248	4.9369	7.0476	2.4881	8.7057	4.2823	9.3064		9.9767	2.4700
H23	5.2630	5.9505	3.8548	7.3280	3.3796	8.2375	3.3842	7.9785	2.1443	9.5848	2.1475	9.3577	1.0829	10.0861	4.2909	7.9835	4.2916	7.5145	2.4734	10.3458	2.4700	9.9767		11.1652
H24	5.9505	5.2630	7.3280	3.8548	8.2375	3.3796	7.9785	3.3842	9.5848	2.1443	9.3577	2.1475	10.0861	1.0829	7.9835	4.2909	7.5145	4.2916	10.3458	2.4734	9.9767	2.4700	11.1652

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	114.685	N1	C3	C5	115.552
N1	C3	C7	124.371	N2	N1	C3	114.685
N2	C4	C6	115.552	N2	C4	C8	124.371
C3	C5	C9	120.163	C3	C5	H15	118.125
C3	C7	C11	119.508	C3	C7	H17	118.699
C4	C6	C10	120.163	C4	C6	H16	118.125
C4	C8	C12	119.508	C4	C8	H18	118.699
C5	C3	C7	120.078	C5	C9	C13	119.767
C5	C9	H19	120.013	C6	C4	C8	120.078
C6	C10	C14	119.767	C6	C10	H20	120.013
C7	C11	C13	120.397	C7	C11	H21	119.775
C8	C12	C14	120.397	C8	C12	H22	119.775
C9	C5	H15	121.712	C9	C13	C11	120.087
C9	C13	H23	120.038	C10	C6	H16	121.712
C10	C14	C12	120.087	C10	C14	H24	120.038
C11	C7	H17	121.793	C11	C13	H23	119.875
C12	C8	H18	121.793	C12	C14	H24	119.875
C13	C9	H19	120.219	C13	C11	H21	119.829
C14	C10	H20	120.219	C14	C12	H22	119.829

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	N	-0.269
2	N	-0.269
3	C	0.365
4	C	0.365
5	C	-0.172
6	C	-0.172
7	C	-0.179
8	C	-0.179
9	C	-0.113
10	C	-0.113
11	C	-0.117
12	C	-0.117
13	C	-0.122
14	C	-0.122
15	H	0.121
16	H	0.121
17	H	0.133
18	H	0.133
19	H	0.117
20	H	0.117
21	H	0.117
22	H	0.117
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	-65.593	4.712	0.000
y	4.712	-67.867	0.000
z	0.000	0.000	-83.966

Traceless
	x	y	z
x	10.324	4.712	0.000
y	4.712	6.913	0.000
z	0.000	0.000	-17.237

Polar
3z²-r²	-34.474
x²-y²	2.274
xy	4.712
xz	0.000
yz	0.000

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

	x	y	z
x	33.561	10.410	0.000
y	10.410	29.416	0.000
z	0.000	0.000	8.174

<r²> (average value of r²) Å²

<r²>	1082.586
(<r²>)^1/2	32.903

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: B1B95/6-31G(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: B1B95/6-31G(2df,p)

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)