CCCBDB calculation results Page

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

Energy calculated at B3LYP/3-21G

	hartrees
Energy at 0K	-569.598301
Energy at 298.15K	-569.610067
HF Energy	-569.598301
Nuclear repulsion energy	747.566988

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3245	3131	0.00
2	A_g	3229	3116	0.00
3	A_g	3216	3104	0.00
4	A_g	3205	3092	0.00
5	A_g	3194	3082	0.00
6	A_g	1629	1572	0.00
7	A_g	1613	1557	0.00
8	A_g	1534	1480	0.00
9	A_g	1514	1461	0.00
10	A_g	1397	1348	0.00
11	A_g	1343	1296	0.00
12	A_g	1335	1288	0.00
13	A_g	1231	1188	0.00
14	A_g	1228	1185	0.00
15	A_g	1146	1105	0.00
16	A_g	1113	1074	0.00
17	A_g	1054	1017	0.00
18	A_g	1034	998	0.00
19	A_g	925	893	0.00
20	A_g	703	679	0.00
21	A_g	652	629	0.00
22	A_g	305	295	0.00
23	A_g	222	214	0.00
24	A_u	1065	1028	5.23
25	A_u	1038	1001	0.02
26	A_u	997	962	13.69
27	A_u	889	858	0.00
28	A_u	831	802	49.30
29	A_u	735	709	116.83
30	A_u	574	554	16.29
31	A_u	435	420	0.00
32	A_u	314	303	0.69
33	A_u	66	64	1.52
34	A_u	39	38	0.07
35	B_g	1064	1026	0.00
36	B_g	1038	1001	0.00
37	B_g	991	956	0.00
38	B_g	890	859	0.00
39	B_g	812	784	0.00
40	B_g	732	707	0.00
41	B_g	513	495	0.00
42	B_g	439	424	0.00
43	B_g	279	269	0.00
44	B_g	134	129	0.00
45	B_u	3245	3131	7.45
46	B_u	3229	3116	21.24
47	B_u	3216	3103	41.69
48	B_u	3205	3092	19.04
49	B_u	3194	3082	1.91
50	B_u	1629	1572	1.85
51	B_u	1611	1555	7.32
52	B_u	1537	1483	24.66
53	B_u	1508	1455	15.55
54	B_u	1380	1331	5.14
55	B_u	1332	1285	6.60
56	B_u	1247	1203	1.31
57	B_u	1228	1185	0.15
58	B_u	1195	1154	55.74
59	B_u	1116	1077	14.77
60	B_u	1053	1016	17.71
61	B_u	1036	1000	0.25
62	B_u	835	806	0.58
63	B_u	657	634	0.31
64	B_u	562	542	8.58
65	B_u	530	511	24.50
66	B_u	84	81	1.74

Unscaled Zero Point Vibrational Energy (zpe) 42285.3 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 40801.1 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 B3LYP/3-21G

A	B	C
0.09107	0.00967	0.00874

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

Geometric Data calculated at B3LYP/3-21G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.014	0.645
N2	0.014	-0.645
C3	1.276	1.260
C4	-1.276	-1.260
C5	1.283	2.660
C6	-1.283	-2.660
C7	2.490	0.557
C8	-2.490	-0.557
C9	2.490	3.356
C10	-2.490	-3.356
C11	3.694	1.252
C12	-3.694	-1.252
C13	3.698	2.653
C14	-3.698	-2.653
H15	0.331	3.174
H16	-0.331	-3.174
H17	2.453	-0.524
H18	-2.453	0.524
H19	2.491	4.439
H20	-2.491	-4.439
H21	4.632	0.708
H22	-4.632	-0.708
H23	4.638	3.192
H24	-4.638	-3.192

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		1.2900	1.4286	2.2845	2.3964	3.5400	2.5059	2.7525	3.6907	4.7051	3.7570	4.1396	4.2204	4.9445	2.5524	3.8318	2.7302	2.4424	4.5468	5.6555	4.6462	4.8120	5.3039	6.0086
N2	1.2900		2.2845	1.4286	3.5400	2.3964	2.7525	2.5059	4.7051	3.6907	4.1396	3.7570	4.9445	4.2204	3.8318	2.5524	2.4424	2.7302	5.6555	4.5468	4.8120	4.6462	6.0086	5.3039
C3	1.4286	2.2845		3.5854	1.4001	4.6808	1.4035	4.1811	2.4228	5.9570	2.4182	5.5677	2.7945	6.3281	2.1348	4.7155	2.1374	3.8009	3.4041	6.8313	3.4012	6.2266	3.8783	7.4020
C4	2.2845	1.4286	3.5854		4.6808	1.4001	4.1811	1.4035	5.9570	2.4228	5.5677	2.4182	6.3281	2.7945	4.7155	2.1348	3.8009	2.1374	6.8313	3.4041	6.2266	3.4012	7.4020	3.8783
C5	2.3964	3.5400	1.4001	4.6808		5.9064	2.4249	4.9584	1.3934	7.1013	2.7916	6.3300	2.4146	7.2828	1.0826	6.0528	3.3919	4.3041	2.1507	8.0401	3.8756	6.8069	3.3971	8.3250
C6	3.5400	2.3964	4.6808	1.4001	5.9064		4.9584	2.4249	7.1013	1.3934	6.3300	2.7916	7.2828	2.4146	6.0528	1.0826	4.3041	3.3919	8.0401	2.1507	6.8069	3.8756	8.3250	3.3971
C7	2.5059	2.7525	1.4035	4.1811	2.4249	4.9584		5.1036	2.7992	6.3337	1.3896	6.4430	2.4194	6.9712	3.3933	4.6770	1.0812	4.9439	3.8826	7.0551	2.1468	7.2336	3.3995	8.0542
C8	2.7525	2.5059	4.1811	1.4035	4.9584	2.4249	5.1036		6.3337	2.7992	6.4430	1.3896	6.9712	2.4194	4.6770	3.3933	4.9439	1.0812	7.0551	3.8826	7.2336	2.1468	8.0542	3.3995
C9	3.6907	4.7051	2.4228	5.9570	1.3934	7.1013	2.7992	6.3337		8.3579	2.4241	7.7117	1.3971	8.6257	2.1675	7.1130	3.8799	5.6975	1.0835	9.2509	3.4051	8.2003	2.1544	9.6793
C10	4.7051	3.6907	5.9570	2.4228	7.1013	1.3934	6.3337	2.7992	8.3579		7.7117	2.4241	8.6257	1.3971	7.1130	2.1675	5.6975	3.8799	9.2509	1.0835	8.2003	3.4051	9.6793	2.1544
C11	3.7570	4.1396	2.4182	5.5677	2.7916	6.3300	1.3896	6.4430	2.4241	7.7117		7.7999	1.4016	8.3596	3.8738	5.9815	2.1657	6.1901	3.4071	8.4046	1.0839	8.5531	2.1578	9.4428
C12	4.1396	3.7570	5.5677	2.4182	6.3300	2.7916	6.4430	1.3896	7.7117	2.4241	7.7999		8.3596	1.4016	5.9815	3.8738	6.1901	2.1657	8.4046	3.4071	8.5531	1.0839	9.4428	2.1578
C13	4.2204	4.9445	2.7945	6.3281	2.4146	7.2828	2.4194	6.9712	1.3971	8.6257	1.4016	8.3596		9.1024	3.4073	7.0840	3.4121	6.5094	2.1556	9.4131	2.1573	8.9824	1.0838	10.1811
C14	4.9445	4.2204	6.3281	2.7945	7.2828	2.4146	6.9712	2.4194	8.6257	1.3971	8.3596	1.4016	9.1024		7.0840	3.4073	6.5094	3.4121	9.4131	2.1556	8.9824	2.1573	10.1811	1.0838
H15	2.5524	3.8318	2.1348	4.7155	1.0826	6.0528	3.3933	4.6770	2.1675	7.1130	3.8738	5.9815	3.4073	7.0840		6.3821	4.2638	3.8436	2.5038	8.1193	4.9577	6.3006	4.3079	8.0753
H16	3.8318	2.5524	4.7155	2.1348	6.0528	1.0826	4.6770	3.3933	7.1130	2.1675	5.9815	3.8738	7.0840	3.4073	6.3821		3.8436	4.2638	8.1193	2.5038	6.3006	4.9577	8.0753	4.3079
H17	2.7302	2.4424	2.1374	3.8009	3.3919	4.3041	1.0812	4.9439	3.8799	5.6975	2.1657	6.1901	3.4121	6.5094	4.2638	3.8436		5.0175	4.9634	6.3071	2.5028	7.0876	4.3103	7.5770
H18	2.4424	2.7302	3.8009	2.1374	4.3041	3.3919	4.9439	1.0812	5.6975	3.8799	6.1901	2.1657	6.5094	3.4121	3.8436	4.2638	5.0175		6.3071	4.9634	7.0876	2.5028	7.5770	4.3103
H19	4.5468	5.6555	3.4041	6.8313	2.1507	8.0401	3.8826	7.0551	1.0835	9.2509	3.4071	8.4046	2.1556	9.4131	2.5038	8.1193	4.9634	6.3071		10.1810	4.3014	8.7884	2.4836	10.4432
H20	5.6555	4.5468	6.8313	3.4041	8.0401	2.1507	7.0551	3.8826	9.2509	1.0835	8.4046	3.4071	9.4131	2.1556	8.1193	2.5038	6.3071	4.9634	10.1810		8.7884	4.3014	10.4432	2.4836
H21	4.6462	4.8120	3.4012	6.2266	3.8756	6.8069	2.1468	7.2336	3.4051	8.2003	1.0839	8.5531	2.1573	8.9824	4.9577	6.3006	2.5028	7.0876	4.3014	8.7884		9.3713	2.4831	10.0572
H22	4.8120	4.6462	6.2266	3.4012	6.8069	3.8756	7.2336	2.1468	8.2003	3.4051	8.5531	1.0839	8.9824	2.1573	6.3006	4.9577	7.0876	2.5028	8.7884	4.3014	9.3713		10.0572	2.4831
H23	5.3039	6.0086	3.8783	7.4020	3.3971	8.3250	3.3995	8.0542	2.1544	9.6793	2.1578	9.4428	1.0838	10.1811	4.3079	8.0753	4.3103	7.5770	2.4836	10.4432	2.4831	10.0572		11.2608
H24	6.0086	5.3039	7.4020	3.8783	8.3250	3.3971	8.0542	3.3995	9.6793	2.1544	9.4428	2.1578	10.1811	1.0838	8.0753	4.3079	7.5770	4.3103	10.4432	2.4836	10.0572	2.4831	11.2608

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	114.245	N1	C3	C5	115.805
N1	C3	C7	124.454	N2	N1	C3	114.245
N2	C4	C6	115.805	N2	C4	C8	124.454
C3	C5	C9	120.287	C3	C5	H15	118.035
C3	C7	C11	119.940	C3	C7	H17	118.100
C4	C6	C10	120.287	C4	C6	H16	118.035
C4	C8	C12	119.940	C4	C8	H18	118.100
C5	C3	C7	119.741	C5	C9	C13	119.832
C5	C9	H19	120.009	C6	C4	C8	119.741
C6	C10	C14	119.832	C6	C10	H20	120.009
C7	C11	C13	120.174	C7	C11	H21	119.930
C8	C12	C14	120.174	C8	C12	H22	119.930
C9	C5	H15	121.678	C9	C13	C11	120.026
C9	C13	H23	120.016	C10	C6	H16	121.678
C10	C14	C12	120.026	C10	C14	H24	120.016
C11	C7	H17	121.960	C11	C13	H23	119.958
C12	C8	H18	121.960	C12	C14	H24	119.958
C13	C9	H19	120.159	C13	C11	H21	119.896
C14	C10	H20	120.159	C14	C12	H22	119.896

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken
1	N	-0.344
2	N	-0.344
3	C	0.224
4	C	0.224
5	C	-0.155
6	C	-0.155
7	C	-0.157
8	C	-0.157
9	C	-0.194
10	C	-0.194
11	C	-0.194
12	C	-0.194
13	C	-0.176
14	C	-0.176
15	H	0.203
16	H	0.203
17	H	0.215
18	H	0.215
19	H	0.193
20	H	0.193
21	H	0.194
22	H	0.194
23	H	0.193
24	H	0.193

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	-65.380	5.380	0.000
y	5.380	-67.840	0.000
z	0.000	0.000	-87.438

Traceless
	x	y	z
x	12.260	5.380	0.000
y	5.380	8.569	0.000
z	0.000	0.000	-20.828

Polar
3z²-r²	-41.657
x²-y²	2.461
xy	5.380
xz	0.000
yz	0.000

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

	x	y	z
x	32.477	10.881	0.000
y	10.881	28.606	0.000
z	0.000	0.000	4.896

<r²> (average value of r²) Å²

<r²>	1105.865
(<r²>)^1/2	33.255

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: B3LYP/3-21G

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/3-21G

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)