CCCBDB calculation results Page

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

Energy calculated at B1B95/6-311G*

	hartrees
Energy at 0K	-572.617149
Energy at 298.15K	-572.628474
HF Energy	-572.617149
Nuclear repulsion energy	754.450406

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 B1B95/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3241	3107	0.00
2	A_g	3228	3095	0.00
3	A_g	3218	3085	0.00
4	A_g	3207	3075	0.00
5	A_g	3197	3064	0.00
6	A_g	1683	1613	0.00
7	A_g	1665	1596	0.00
8	A_g	1600	1534	0.00
9	A_g	1521	1458	0.00
10	A_g	1499	1437	0.00
11	A_g	1385	1328	0.00
12	A_g	1338	1283	0.00
13	A_g	1223	1173	0.00
14	A_g	1185	1136	0.00
15	A_g	1169	1121	0.00
16	A_g	1094	1049	0.00
17	A_g	1048	1005	0.00
18	A_g	1021	978	0.00
19	A_g	946	907	0.00
20	A_g	679	650	0.00
21	A_g	618	593	0.00
22	A_g	303	291	0.00
23	A_g	213	204	0.00
24	A_u	1015	973	1.53
25	A_u	993	952	0.00
26	A_u	960	920	9.99
27	A_u	864	828	0.03
28	A_u	804	770	67.42
29	A_u	707	678	92.67
30	A_u	561	538	16.37
31	A_u	416	399	0.01
32	A_u	309	296	0.50
33	A_u	63	61	1.51
34	A_u	21	20	0.03
35	B_g	1014	972	0.00
36	B_g	994	953	0.00
37	B_g	955	915	0.00
38	B_g	865	829	0.00
39	B_g	784	751	0.00
40	B_g	702	673	0.00
41	B_g	490	470	0.00
42	B_g	420	402	0.00
43	B_g	256	246	0.00
44	B_g	100	96	0.00
45	B_u	3241	3107	11.92
46	B_u	3228	3094	45.70
47	B_u	3218	3085	53.49
48	B_u	3207	3075	24.35
49	B_u	3196	3064	2.46
50	B_u	1675	1606	2.40
51	B_u	1658	1590	4.94
52	B_u	1533	1470	13.20
53	B_u	1499	1437	14.73
54	B_u	1381	1324	8.91
55	B_u	1333	1278	1.56
56	B_u	1277	1224	23.03
57	B_u	1186	1136	0.29
58	B_u	1171	1123	28.57
59	B_u	1100	1055	15.60
60	B_u	1047	1003	17.82
61	B_u	1019	977	4.38
62	B_u	845	810	0.88
63	B_u	625	600	0.77
64	B_u	540	517	1.92
65	B_u	526	504	27.15
66	B_u	56	54	1.77

Unscaled Zero Point Vibrational Energy (zpe) 42067.2 cm^-1
Scaled (by 0.9586) Zero Point Vibrational Energy (zpe) 40325.6 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 B1B95/6-311G*

A	B	C
0.09233	0.00988	0.00892

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

Geometric Data calculated at B1B95/6-311G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)
N1	-0.005	0.622
N2	0.005	-0.622
C3	1.270	1.226
C4	-1.270	-1.226
C5	1.275	2.617
C6	-1.275	-2.617
C7	2.475	0.524
C8	-2.475	-0.524
C9	2.475	3.309
C10	-2.475	-3.309
C11	3.669	1.219
C12	-3.669	-1.219
C13	3.673	2.611
C14	-3.673	-2.611
H15	0.323	3.133
H16	-0.323	-3.133
H17	2.448	-0.556
H18	-2.448	0.556
H19	2.476	4.392
H20	-2.476	-4.392
H21	4.606	0.676
H22	-4.606	-0.676
H23	4.614	3.148
H24	-4.614	-3.148

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		1.2445	1.4113	2.2398	2.3707	3.4794	2.4827	2.7229	3.6570	4.6428	3.7223	4.0999	4.1817	4.8892	2.5319	3.7683	2.7223	2.4439	4.5130	5.5897	4.6122	4.7808	5.2645	5.9540
N2	1.2445		2.2398	1.4113	3.4794	2.3707	2.7229	2.4827	4.6428	3.6570	4.0999	3.7223	4.8892	4.1817	3.7683	2.5319	2.4439	2.7223	5.5897	4.5130	4.7808	4.6122	5.9540	5.2645
C3	1.4113	2.2398		3.5310	1.3908	4.6099	1.3950	4.1342	2.4063	5.8821	2.3987	5.5109	2.7734	6.2577	2.1284	4.6412	2.1371	3.7784	3.3874	6.7526	3.3815	6.1769	3.8565	7.3316
C4	2.2398	1.4113	3.5310		4.6099	1.3908	4.1342	1.3950	5.8821	2.4063	5.5109	2.3987	6.2577	2.7734	4.6412	2.1284	3.7784	2.1371	6.7526	3.3874	6.1769	3.3815	7.3316	3.8565
C5	2.3707	3.4794	1.3908	4.6099		5.8227	2.4127	4.8922	1.3852	7.0134	2.7721	6.2576	2.3979	7.1985	1.0826	5.9679	3.3835	4.2559	2.1427	7.9497	3.8554	6.7411	3.3804	8.2411
C6	3.4794	2.3707	4.6099	1.3908	5.8227		4.8922	2.4127	7.0134	1.3852	6.2576	2.7721	7.1985	2.3979	5.9679	1.0826	4.2559	3.3835	7.9497	2.1427	6.7411	3.8554	8.2411	3.3804
C7	2.4827	2.7229	1.3950	4.1342	2.4127	4.8922		5.0603	2.7851	6.2611	1.3809	6.3864	2.4061	6.9015	3.3818	4.6048	1.0808	4.9239	3.8679	6.9772	2.1366	7.1828	3.3849	7.9836
C8	2.7229	2.4827	4.1342	1.3950	4.8922	2.4127	5.0603		6.2611	2.7851	6.3864	1.3809	6.9015	2.4061	4.6048	3.3818	4.9239	1.0808	6.9772	3.8679	7.1828	2.1366	7.9836	3.3849
C9	3.6570	4.6428	2.4063	5.8821	1.3852	7.0134	2.7851	6.2611		8.2650	2.4071	7.6322	1.3866	8.5351	2.1592	7.0235	3.8657	5.6410	1.0828	9.1553	3.3873	8.1262	2.1445	9.5889
C10	4.6428	3.6570	5.8821	2.4063	7.0134	1.3852	6.2611	2.7851	8.2650		7.6322	2.4071	8.5351	1.3866	7.0235	2.1592	5.6410	3.8657	9.1553	1.0828	8.1262	3.3873	9.5889	2.1445
C11	3.7223	4.0999	2.3987	5.5109	2.7721	6.2576	1.3809	6.3864	2.4071	7.6322		7.7318	1.3921	8.2806	3.8543	5.9052	2.1541	6.1530	3.3901	8.3208	1.0833	8.4894	2.1482	9.3630
C12	4.0999	3.7223	5.5109	2.3987	6.2576	2.7721	6.3864	1.3809	7.6322	2.4071	7.7318		8.2806	1.3921	5.9052	3.8543	6.1530	2.1541	8.3208	3.3901	8.4894	1.0833	9.3630	2.1482
C13	4.1817	4.8892	2.7734	6.2577	2.3979	7.1985	2.4061	6.9015	1.3866	8.5351	1.3921	8.2806		9.0129	3.3903	6.9971	3.3958	6.4571	2.1462	9.3193	2.1478	8.9083	1.0831	10.0913
C14	4.8892	4.1817	6.2577	2.7734	7.1985	2.3979	6.9015	2.4061	8.5351	1.3866	8.2806	1.3921	9.0129		6.9971	3.3903	6.4571	3.3958	9.3193	2.1462	8.9083	2.1478	10.0913	1.0831
H15	2.5319	3.7683	2.1284	4.6412	1.0826	5.9679	3.3818	4.6048	2.1592	7.0235	3.8543	5.9052	3.3903	6.9971		6.2987	4.2575	3.7841	2.4938	8.0284	4.9375	6.2299	4.2904	7.9887
H16	3.7683	2.5319	4.6412	2.1284	5.9679	1.0826	4.6048	3.3818	7.0235	2.1592	5.9052	3.8543	6.9971	3.3903	6.2987		3.7841	4.2575	8.0284	2.4938	6.2299	4.9375	7.9887	4.2904
H17	2.7223	2.4439	2.1371	3.7784	3.3835	4.2559	1.0808	4.9239	3.8657	5.6410	2.1541	6.1530	3.3958	6.4571	4.2575	3.7841		5.0218	4.9485	6.2418	2.4853	7.0560	4.2907	7.5226
H18	2.4439	2.7223	3.7784	2.1371	4.2559	3.3835	4.9239	1.0808	5.6410	3.8657	6.1530	2.1541	6.4571	3.3958	3.7841	4.2575	5.0218		6.2418	4.9485	7.0560	2.4853	7.5226	4.2907
H19	4.5130	5.5897	3.3874	6.7526	2.1427	7.9497	3.8679	6.9772	1.0828	9.1553	3.3901	8.3208	2.1462	9.3193	2.4938	8.0284	4.9485	6.2418		10.0834	4.2831	8.7090	2.4735	10.3494
H20	5.5897	4.5130	6.7526	3.3874	7.9497	2.1427	6.9772	3.8679	9.1553	1.0828	8.3208	3.3901	9.3193	2.1462	8.0284	2.4938	6.2418	4.9485	10.0834		8.7090	4.2831	10.3494	2.4735
H21	4.6122	4.7808	3.3815	6.1769	3.8554	6.7411	2.1366	7.1828	3.3873	8.1262	1.0833	8.4894	2.1478	8.9083	4.9375	6.2299	2.4853	7.0560	4.2831	8.7090		9.3117	2.4716	9.9818
H22	4.7808	4.6122	6.1769	3.3815	6.7411	3.8554	7.1828	2.1366	8.1262	3.3873	8.4894	1.0833	8.9083	2.1478	6.2299	4.9375	7.0560	2.4853	8.7090	4.2831	9.3117		9.9818	2.4716
H23	5.2645	5.9540	3.8565	7.3316	3.3804	8.2411	3.3849	7.9836	2.1445	9.5889	2.1482	9.3630	1.0831	10.0913	4.2904	7.9887	4.2907	7.5226	2.4735	10.3494	2.4716	9.9818		11.1706
H24	5.9540	5.2645	7.3316	3.8565	8.2411	3.3804	7.9836	3.3849	9.5889	2.1445	9.3630	2.1482	10.0913	1.0831	7.9887	4.2904	7.5226	4.2907	10.3494	2.4735	9.9818	2.4716	11.1706

picture of azobenzene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	C4	114.849	N1	C3	C5	115.564
N1	C3	C7	124.421	N2	N1	C3	114.849
N2	C4	C6	115.564	N2	C4	C8	124.421
C3	C5	C9	120.185	C3	C5	H15	118.222
C3	C7	C11	119.567	C3	C7	H17	118.808
C4	C6	C10	120.185	C4	C6	H16	118.222
C4	C8	C12	119.567	C4	C8	H18	118.808
C5	C3	C7	120.016	C5	C9	C13	119.789
C5	C9	H19	119.999	C6	C4	C8	120.016
C6	C10	C14	119.789	C6	C10	H20	119.999
C7	C11	C13	120.382	C7	C11	H21	119.754
C8	C12	C14	120.382	C8	C12	H22	119.754
C9	C5	H15	121.593	C9	C13	C11	120.061
C9	C13	H23	120.030	C10	C6	H16	121.593
C10	C14	C12	120.061	C10	C14	H24	120.030
C11	C7	H17	121.625	C11	C13	H23	119.909
C12	C8	H18	121.625	C12	C14	H24	119.909
C13	C9	H19	120.212	C13	C11	H21	119.864
C14	C10	H20	120.212	C14	C12	H22	119.864

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G* Charges (e)

Number	Element	Mulliken
1	N	-0.226
2	N	-0.226
3	C	0.110
4	C	0.110
5	C	-0.193
6	C	-0.193
7	C	-0.156
8	C	-0.156
9	C	-0.207
10	C	-0.207
11	C	-0.209
12	C	-0.209
13	C	-0.191
14	C	-0.191
15	H	0.217
16	H	0.217
17	H	0.231
18	H	0.231
19	H	0.208
20	H	0.208
21	H	0.209
22	H	0.209
23	H	0.208
24	H	0.208

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	-65.647	4.992	0.000
y	4.992	-68.173	0.000
z	0.000	0.000	-86.725

Traceless
	x	y	z
x	11.802	4.992	0.000
y	4.992	8.014	0.000
z	0.000	0.000	-19.815

Polar
3z²-r²	-39.631
x²-y²	2.525
xy	4.992
xz	0.000
yz	0.000

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

	x	y	z
x	33.823	10.338	0.000
y	10.338	29.795	0.000
z	0.000	0.000	8.410

<r²> (average value of r²) Å²

<r²>	1084.270
(<r²>)^1/2	32.928

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)

using model chemistry: B1B95/6-311G*

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: B1B95/6-311G*

States and conformations

All results from a given calculation for C₁₂H₁₀N₂ (azobenzene)