CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	¹A₁

Energy calculated at B3PW91/STO-3G

	hartrees
Energy at 0K	-381.009004
Energy at 298.15K	-381.016525
HF Energy	-381.009004
Nuclear repulsion energy	449.489085

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 B3PW91/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3528	3122	15.89
2	A₁	3491	3089	0.83
3	A₁	3478	3078	15.07
4	A₁	3453	3056	0.68
5	A₁	3445	3049	0.02
6	A₁	1730	1531	68.74
7	A₁	1685	1491	6.83
8	A₁	1596	1412	30.13
9	A₁	1527	1352	72.62
10	A₁	1395	1235	12.37
11	A₁	1309	1159	0.50
12	A₁	1148	1016	0.01
13	A₁	1014	898	1.48
14	A₁	949	840	0.83
15	A₁	874	774	6.28
16	A₁	713	631	0.57
17	A₁	422	374	0.78
18	A₂	1043	923	0.00
19	A₂	915	809	0.00
20	A₂	857	758	0.00
21	A₂	747	661	0.00
22	A₂	440	390	0.00
23	A₂	166	147	0.00
24	B₁	1068	945	0.01
25	B₁	1020	903	3.62
26	B₁	989	875	0.02
27	B₁	829	734	44.20
28	B₁	773	684	8.09
29	B₁	633	560	3.07
30	B₁	596	528	2.69
31	B₁	322	285	5.60
32	B₁	171	151	0.79
33	B₂	3517	3112	10.74
34	B₂	3472	3073	6.98
35	B₂	3448	3051	3.92
36	B₂	1750	1549	0.60
37	B₂	1644	1455	11.36
38	B₂	1584	1402	12.09
39	B₂	1518	1343	2.66
40	B₂	1390	1231	4.68
41	B₂	1375	1217	0.37
42	B₂	1296	1147	2.06
43	B₂	1233	1091	0.32
44	B₂	1122	993	0.42
45	B₂	1016	899	21.22
46	B₂	740	655	4.55
47	B₂	511	453	1.92
48	B₂	344	304	0.46

Unscaled Zero Point Vibrational Energy (zpe) 34141.5 cm^-1
Scaled (by 0.885) Zero Point Vibrational Energy (zpe) 30215.2 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 B3PW91/STO-3G

A	B	C
0.09312	0.04108	0.02851

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

Geometric Data calculated at B3PW91/STO-3G

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.521
C2	0.000	2.727
C3	1.277	-1.926
C4	-1.277	-1.926
C5	1.614	-0.558
C6	-1.614	-0.558
C7	0.760	0.560
C8	-0.760	0.560
C9	1.157	1.918
C10	-1.157	1.918
H11	0.000	-3.621
H12	0.000	3.824
H13	2.124	-2.624
H14	-2.124	-2.624
H15	2.691	-0.331
H16	-2.691	-0.331
H17	2.192	2.272
H18	-2.192	2.272

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.2483	1.4089	1.4089	2.5413	2.5413	3.1734	3.1734	4.5878	4.5878	1.1003	6.3448	2.1270	2.1270	3.4696	3.4696	5.2706	5.2706
C2	5.2483		4.8254	4.8254	3.6600	3.6600	2.2966	2.2966	1.4121	1.4121	6.3486	1.0966	5.7578	5.7578	4.0741	4.0741	2.2382	2.2382
C3	1.4089	4.8254		2.5542	1.4090	3.1982	2.5393	3.2141	3.8463	4.5505	2.1225	5.8900	1.0980	3.4725	2.1315	4.2770	4.2968	5.4459
C4	1.4089	4.8254	2.5542		3.1982	1.4090	3.2141	2.5393	4.5505	3.8463	2.1225	5.8900	3.4725	1.0980	4.2770	2.1315	5.4459	4.2968
C5	2.5413	3.6600	1.4090	3.1982		3.2273	1.4065	2.6237	2.5179	3.7162	3.4625	4.6693	2.1287	4.2713	1.1013	4.3110	2.8886	4.7422
C6	2.5413	3.6600	3.1982	1.4090	3.2273		2.6237	1.4065	3.7162	2.5179	3.4625	4.6693	4.2713	2.1287	4.3110	1.1013	4.7422	2.8886
C7	3.1734	2.2966	2.5393	3.2141	1.4065	2.6237		1.5201	1.4153	2.3499	4.2499	3.3511	3.4643	4.2965	2.1271	3.5647	2.2319	3.4123
C8	3.1734	2.2966	3.2141	2.5393	2.6237	1.4065	1.5201		2.3499	1.4153	4.2499	3.3511	4.2965	3.4643	3.5647	2.1271	3.4123	2.2319
C9	4.5878	1.4121	3.8463	4.5505	2.5179	3.7162	1.4153	2.3499		2.3149	5.6594	2.2294	4.6445	5.6042	2.7229	4.4581	1.0930	3.3676
C10	4.5878	1.4121	4.5505	3.8463	3.7162	2.5179	2.3499	1.4153	2.3149		5.6594	2.2294	5.6042	4.6445	4.4581	2.7229	3.3676	1.0930
H11	1.1003	6.3486	2.1225	2.1225	3.4625	3.4625	4.2499	4.2499	5.6594	5.6594		7.4451	2.3468	2.3468	4.2506	4.2506	6.2880	6.2880
H12	6.3448	1.0966	5.8900	5.8900	4.6693	4.6693	3.3511	3.3511	2.2294	2.2294	7.4451		6.7891	6.7891	4.9506	4.9506	2.6851	2.6851
H13	2.1270	5.7578	1.0980	3.4725	2.1287	4.2713	3.4643	4.2965	4.6445	5.6042	2.3468	6.7891		4.2489	2.3621	5.3339	4.8972	6.5273
H14	2.1270	5.7578	3.4725	1.0980	4.2713	2.1287	4.2965	3.4643	5.6042	4.6445	2.3468	6.7891	4.2489		5.3339	2.3621	6.5273	4.8972
H15	3.4696	4.0741	2.1315	4.2770	1.1013	4.3110	2.1271	3.5647	2.7229	4.4581	4.2506	4.9506	2.3621	5.3339		5.3828	2.6513	5.5337
H16	3.4696	4.0741	4.2770	2.1315	4.3110	1.1013	3.5647	2.1271	4.4581	2.7229	4.2506	4.9506	5.3339	2.3621	5.3828		5.5337	2.6513
H17	5.2706	2.2382	4.2968	5.4459	2.8886	4.7422	2.2319	3.4123	1.0930	3.3676	6.2880	2.6851	4.8972	6.5273	2.6513	5.5337		4.3830
H18	5.2706	2.2382	5.4459	4.2968	4.7422	2.8886	3.4123	2.2319	3.3676	1.0930	6.2880	2.6851	6.5273	4.8972	5.5337	2.6513	4.3830

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.797	C1	C3	H13	115.528
C1	C4	C6	128.797	C1	C4	H14	115.528
C2	C9	C7	108.639	C2	C9	H17	126.157
C2	C10	C8	108.639	C2	C10	H18	126.157
C3	C1	C4	130.041	C3	C1	H11	114.979
C3	C5	C7	128.816	C3	C5	H15	115.684
C4	C1	H11	114.979	C4	C6	C8	128.816
C4	C6	H16	115.684	C5	C3	H13	115.676
C5	C7	C8	127.367	C5	C7	C9	126.326
C6	C4	H14	115.676	C6	C8	C7	127.367
C6	C8	C10	126.326	C7	C5	H15	115.500
C7	C8	C10	106.307	C7	C9	H17	125.204
C8	C6	H16	115.500	C8	C7	C9	106.307
C8	C10	H18	125.204	C9	C2	C10	110.107
C9	C2	H12	124.947	C10	C2	H12	124.947

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.065
2	C	-0.079
3	C	-0.088
4	C	-0.088
5	C	-0.062
6	C	-0.062
7	C	-0.005
8	C	-0.005
9	C	-0.111
10	C	-0.111
11	H	0.089
12	H	0.081
13	H	0.085
14	H	0.085
15	H	0.092
16	H	0.092
17	H	0.076
18	H	0.076

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	-1.208	1.208
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-56.817	0.000	0.000
y	0.000	-48.026	0.000
z	0.000	0.000	-49.081

Traceless
	x	y	z
x	-8.263	0.000	0.000
y	0.000	4.923	0.000
z	0.000	0.000	3.340

Polar
3z²-r²	6.681
x²-y²	-8.791
xy	0.000
xz	0.000
yz	0.000

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

	x	y	z
x	1.651	0.000	0.000
y	0.000	12.048	0.000
z	0.000	0.000	19.287

<r²> (average value of r²) Å²

<r²>	369.983
(<r²>)^1/2	19.235

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: B3PW91/STO-3G

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 C10H8 (Azulene)

using model chemistry: B3PW91/STO-3G

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)