CCCBDB calculation results Page

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

Energy calculated at M06-2X/6-311G*

	hartrees
Energy at 0K	-385.739731
Energy at 298.15K	-385.747770
HF Energy	-385.739731
Nuclear repulsion energy	455.020425

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 M06-2X/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3249	3249	6.48
2	A₁	3221	3221	7.14
3	A₁	3197	3197	12.17
4	A₁	3173	3173	6.97
5	A₁	3162	3162	1.75
6	A₁	1680	1680	78.21
7	A₁	1611	1611	6.40
8	A₁	1511	1511	37.21
9	A₁	1451	1451	99.66
10	A₁	1321	1321	0.67
11	A₁	1257	1257	0.32
12	A₁	1092	1092	7.65
13	A₁	979	979	1.76
14	A₁	910	910	2.74
15	A₁	837	837	7.72
16	A₁	691	691	0.79
17	A₁	404	404	1.43
18	A₂	1010	1010	0.00
19	A₂	888	888	0.00
20	A₂	807	807	0.00
21	A₂	720	720	0.00
22	A₂	430	430	0.00
23	A₂	158	158	0.00
24	B₁	1024	1024	0.07
25	B₁	994	994	6.47
26	B₁	955	955	0.25
27	B₁	792	792	134.86
28	B₁	747	747	5.40
29	B₁	615	615	1.03
30	B₁	578	578	11.42
31	B₁	317	317	12.09
32	B₁	167	167	2.33
33	B₂	3242	3242	9.28
34	B₂	3190	3190	27.35
35	B₂	3170	3170	6.35
36	B₂	1681	1681	5.41
37	B₂	1559	1559	9.90
38	B₂	1505	1505	11.08
39	B₂	1441	1441	0.66
40	B₂	1336	1336	4.99
41	B₂	1329	1329	0.39
42	B₂	1234	1234	5.12
43	B₂	1185	1185	0.23
44	B₂	1075	1075	0.69
45	B₂	958	958	16.76
46	B₂	696	696	3.03
47	B₂	486	486	3.67
48	B₂	330	330	0.79

Unscaled Zero Point Vibrational Energy (zpe) 32182.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 32182.4 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 M06-2X/6-311G*

A	B	C
0.09552	0.04210	0.02922

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

Geometric Data calculated at M06-2X/6-311G*

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.491
C2	0.000	2.697
C3	1.262	-1.903
C4	-1.262	-1.903
C5	1.590	-0.550
C6	-1.590	-0.550
C7	0.746	0.552
C8	-0.746	0.552
C9	1.147	1.894
C10	-1.147	1.894
H11	0.000	-3.578
H12	0.000	3.779
H13	2.102	-2.591
H14	-2.102	-2.591
H15	2.654	-0.319
H16	-2.654	-0.319
H17	2.172	2.238
H18	-2.172	2.238

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.1877	1.3927	1.3927	2.5094	2.5094	3.1329	3.1329	4.5322	4.5322	1.0868	6.2703	2.1039	2.1039	3.4292	3.4292	5.2036	5.2036
C2	5.1877		4.7698	4.7698	3.6151	3.6151	2.2712	2.2712	1.4000	1.4000	6.2746	1.0825	5.6904	5.6904	4.0173	4.0173	2.2201	2.2201
C3	1.3927	4.7698		2.5250	1.3923	3.1574	2.5083	3.1719	3.7984	4.4966	2.0974	5.8208	1.0853	3.4337	2.1081	4.2244	4.2393	5.3797
C4	1.3927	4.7698	2.5250		3.1574	1.3923	3.1719	2.5083	4.4966	3.7984	2.0974	5.8208	3.4337	1.0853	4.2244	2.1081	5.3797	4.2393
C5	2.5094	3.6151	1.3923	3.1574		3.1804	1.3875	2.5832	2.4834	3.6690	3.4202	4.6119	2.1046	4.2186	1.0883	4.2503	2.8475	4.6824
C6	2.5094	3.6151	3.1574	1.3923	3.1804		2.5832	1.3875	3.6690	2.4834	3.4202	4.6119	4.2186	2.1046	4.2503	1.0883	4.6824	2.8475
C7	3.1329	2.2712	2.5083	3.1719	1.3875	2.5832		1.4928	1.4005	2.3206	4.1964	3.3128	3.4227	4.2414	2.0968	3.5100	2.2080	3.3705
C8	3.1329	2.2712	3.1719	2.5083	2.5832	1.3875	1.4928		2.3206	1.4005	4.1964	3.3128	4.2414	3.4227	3.5100	2.0968	3.3705	2.2080
C9	4.5322	1.4000	3.7984	4.4966	2.4834	3.6690	1.4005	2.3206		2.2935	5.5904	2.2069	4.5856	5.5378	2.6774	4.3979	1.0815	3.3367
C10	4.5322	1.4000	4.4966	3.7984	3.6690	2.4834	2.3206	1.4005	2.2935		5.5904	2.2069	5.5378	4.5856	4.3979	2.6774	3.3367	1.0815
H11	1.0868	6.2746	2.0974	2.0974	3.4202	3.4202	4.1964	4.1964	5.5904	5.5904		7.3571	2.3215	2.3215	4.2025	4.2025	6.2078	6.2078
H12	6.2703	1.0825	5.8208	5.8208	4.6119	4.6119	3.3128	3.3128	2.2069	2.2069	7.3571		6.7083	6.7083	4.8827	4.8827	2.6636	2.6636
H13	2.1039	5.6904	1.0853	3.4337	2.1046	4.2186	3.4227	4.2414	4.5856	5.5378	2.3215	6.7083		4.2031	2.3383	5.2703	4.8295	6.4485
H14	2.1039	5.6904	3.4337	1.0853	4.2186	2.1046	4.2414	3.4227	5.5378	4.5856	2.3215	6.7083	4.2031		5.2703	2.3383	6.4485	4.8295
H15	3.4292	4.0173	2.1081	4.2244	1.0883	4.2503	2.0968	3.5100	2.6774	4.3979	4.2025	4.8827	2.3383	5.2703		5.3076	2.6018	5.4614
H16	3.4292	4.0173	4.2244	2.1081	4.2503	1.0883	3.5100	2.0968	4.3979	2.6774	4.2025	4.8827	5.2703	2.3383	5.3076		5.4614	2.6018
H17	5.2036	2.2201	4.2393	5.3797	2.8475	4.6824	2.2080	3.3705	1.0815	3.3367	6.2078	2.6636	4.8295	6.4485	2.6018	5.4614		4.3442
H18	5.2036	2.2201	5.3797	4.2393	4.6824	2.8475	3.3705	2.2080	3.3367	1.0815	6.2078	2.6636	6.4485	4.8295	5.4614	2.6018	4.3442

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.589	C1	C3	H13	115.657
C1	C4	C6	128.589	C1	C4	H14	115.657
C2	C9	C7	108.391	C2	C9	H17	126.455
C2	C10	C8	108.391	C2	C10	H18	126.455
C3	C1	C4	130.050	C3	C1	H11	114.975
C3	C5	C7	128.931	C3	C5	H15	115.843
C4	C1	H11	114.975	C4	C6	C8	128.931
C4	C6	H16	115.843	C5	C3	H13	115.754
C5	C7	C8	127.456	C5	C7	C9	125.933
C6	C4	H14	115.754	C6	C8	C7	127.456
C6	C8	C10	125.933	C7	C5	H15	115.227
C7	C8	C10	106.612	C7	C9	H17	125.154
C8	C6	H16	115.227	C8	C7	C9	106.612
C8	C10	H18	125.154	C9	C2	C10	109.995
C9	C2	H12	125.003	C10	C2	H12	125.003

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.181
2	C	-0.219
3	C	-0.254
4	C	-0.254
5	C	-0.166
6	C	-0.166
7	C	-0.015
8	C	-0.015
9	C	-0.263
10	C	-0.263
11	H	0.227
12	H	0.219
13	H	0.223
14	H	0.223
15	H	0.232
16	H	0.232
17	H	0.219
18	H	0.219

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	-1.230	1.230
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-64.968	0.000	0.000
y	0.000	-50.256	0.000
z	0.000	0.000	-51.182

Traceless
	x	y	z
x	-14.249	0.000	0.000
y	0.000	7.819	0.000
z	0.000	0.000	6.430

Polar
3z²-r²	12.860
x²-y²	-14.712
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	6.289	0.000	0.000
y	0.000	17.547	0.000
z	0.000	0.000	26.417

<r²> (average value of r²) Å²

<r²>	364.300
(<r²>)^1/2	19.087

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: M06-2X/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 C10H8 (Azulene)

using model chemistry: M06-2X/6-311G*

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)