CCCBDB calculation results Page

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

Energy calculated at B2PLYP/6-31G*

	hartrees
Energy at 0K	-385.398619
Energy at 298.15K	-385.406600
HF Energy	-384.971314
Nuclear repulsion energy	453.486930

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 B2PLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3265	3100	14.41
2	A₁	3240	3076	6.98
3	A₁	3213	3050	30.11
4	A₁	3185	3023	7.01
5	A₁	3174	3012	0.39
6	A₁	1658	1574	50.43
7	A₁	1606	1524	5.22
8	A₁	1513	1437	18.39
9	A₁	1449	1375	78.13
10	A₁	1321	1253	0.13
11	A₁	1263	1199	0.52
12	A₁	1099	1043	5.14
13	A₁	973	923	1.14
14	A₁	920	874	2.41
15	A₁	837	795	4.29
16	A₁	684	650	0.96
17	A₁	413	392	1.22
18	A₂	974	924	0.00
19	A₂	869	824	0.00
20	A₂	772	733	0.00
21	A₂	695	660	0.00
22	A₂	425	403	0.00
23	A₂	161	153	0.00
24	B₁	978	928	0.06
25	B₁	967	917	5.07
26	B₁	908	862	0.72
27	B₁	773	734	104.90
28	B₁	744	706	0.75
29	B₁	596	566	1.08
30	B₁	561	532	3.84
31	B₁	314	298	6.68
32	B₁	171	162	1.31
33	B₂	3256	3091	13.67
34	B₂	3204	3042	34.96
35	B₂	3175	3013	16.63
36	B₂	1670	1585	1.64
37	B₂	1567	1487	9.77
38	B₂	1514	1437	6.55
39	B₂	1454	1380	0.15
40	B₂	1371	1301	0.00
41	B₂	1344	1276	3.59
42	B₂	1269	1205	8.34
43	B₂	1209	1148	0.67
44	B₂	1078	1023	0.16
45	B₂	1063	1009	14.82
46	B₂	760	721	0.48
47	B₂	500	475	1.73
48	B₂	336	319	0.73

Unscaled Zero Point Vibrational Energy (zpe) 32243.8 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 30605.8 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 B2PLYP/6-31G*

A	B	C
0.09495	0.04178	0.02901

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

Geometric Data calculated at B2PLYP/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.503
C2	0.000	2.707
C3	1.266	-1.910
C4	-1.266	-1.910
C5	1.595	-0.551
C6	-1.595	-0.551
C7	0.749	0.554
C8	-0.749	0.554
C9	1.150	1.901
C10	-1.150	1.901
H11	0.000	-3.591
H12	0.000	3.791
H13	2.108	-2.598
H14	-2.108	-2.598
H15	2.660	-0.323
H16	-2.660	-0.323
H17	2.176	2.247
H18	-2.176	2.247

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.2099	1.3982	1.3982	2.5208	2.5208	3.1475	3.1475	4.5514	4.5514	1.0879	6.2940	2.1097	2.1097	3.4395	3.4395	5.2244	5.2244
C2	5.2099		4.7875	4.7875	3.6278	3.6278	2.2796	2.2796	1.4042	1.4042	6.2978	1.0842	5.7081	5.7081	4.0321	4.0321	2.2241	2.2241
C3	1.3982	4.7875		2.5325	1.3981	3.1679	2.5177	3.1835	3.8126	4.5122	2.1044	5.8401	1.0866	3.4432	2.1125	4.2353	4.2552	5.3971
C4	1.3982	4.7875	2.5325		3.1679	1.3981	3.1835	2.5177	4.5122	3.8126	2.1044	5.8401	3.4432	1.0866	4.2353	2.1125	5.3971	4.2552
C5	2.5208	3.6278	1.3981	3.1679		3.1908	1.3919	2.5923	2.4922	3.6808	3.4328	4.6261	2.1097	4.2309	1.0892	4.2619	2.8576	4.6960
C6	2.5208	3.6278	3.1679	1.3981	3.1908		2.5923	1.3919	3.6808	2.4922	3.4328	4.6261	4.2309	2.1097	4.2619	1.0892	4.6960	2.8576
C7	3.1475	2.2796	2.5177	3.1835	1.3919	2.5923		1.4988	1.4050	2.3282	4.2121	3.3227	3.4320	4.2540	2.1026	3.5207	2.2137	3.3798
C8	3.1475	2.2796	3.1835	2.5177	2.5923	1.3919	1.4988		2.3282	1.4050	4.2121	3.3227	4.2540	3.4320	3.5207	2.1026	3.3798	2.2137
C9	4.5514	1.4042	3.8126	4.5122	2.4922	3.6808	1.4050	2.3282		2.2995	5.6107	2.2125	4.5995	5.5541	2.6883	4.4116	1.0830	3.3437
C10	4.5514	1.4042	4.5122	3.8126	3.6808	2.4922	2.3282	1.4050	2.2995		5.6107	2.2125	5.5541	4.5995	4.4116	2.6883	3.3437	1.0830
H11	1.0879	6.2978	2.1044	2.1044	3.4328	3.4328	4.2121	4.2121	5.6107	5.6107		7.3819	2.3298	2.3298	4.2139	4.2139	6.2299	6.2299
H12	6.2940	1.0842	5.8401	5.8401	4.6261	4.6261	3.3227	3.3227	2.2125	2.2125	7.3819		6.7276	6.7276	4.8992	4.8992	2.6683	2.6683
H13	2.1097	5.7081	1.0866	3.4432	2.1097	4.2309	3.4320	4.2540	4.5995	5.5541	2.3298	6.7276		4.2151	2.3411	5.2828	4.8451	6.4667
H14	2.1097	5.7081	3.4432	1.0866	4.2309	2.1097	4.2540	3.4320	5.5541	4.5995	2.3298	6.7276	4.2151		5.2828	2.3411	6.4667	4.8451
H15	3.4395	4.0321	2.1125	4.2353	1.0892	4.2619	2.1026	3.5207	2.6883	4.4116	4.2139	4.8992	2.3411	5.2828		5.3207	2.6149	5.4766
H16	3.4395	4.0321	4.2353	2.1125	4.2619	1.0892	3.5207	2.1026	4.4116	2.6883	4.2139	4.8992	5.2828	2.3411	5.3207		5.4766	2.6149
H17	5.2244	2.2241	4.2552	5.3971	2.8576	4.6960	2.2137	3.3798	1.0830	3.3437	6.2299	2.6683	4.8451	6.4667	2.6149	5.4766		4.3519
H18	5.2244	2.2241	5.3971	4.2552	4.6960	2.8576	3.3798	2.2137	3.3437	1.0830	6.2299	2.6683	6.4667	4.8451	5.4766	2.6149	4.3519

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.706	C1	C3	H13	115.644
C1	C4	C6	128.706	C1	C4	H14	115.644
C2	C9	C7	108.480	C2	C9	H17	126.334
C2	C10	C8	108.480	C2	C10	H18	126.334
C3	C1	C4	129.820	C3	C1	H11	115.090
C3	C5	C7	128.953	C3	C5	H15	115.718
C4	C1	H11	115.090	C4	C6	C8	128.953
C4	C6	H16	115.718	C5	C3	H13	115.650
C5	C7	C8	127.431	C5	C7	C9	126.013
C6	C4	H14	115.650	C6	C8	C7	127.431
C6	C8	C10	126.013	C7	C5	H15	115.329
C7	C8	C10	106.556	C7	C9	H17	125.186
C8	C6	H16	115.329	C8	C7	C9	106.556
C8	C10	H18	125.186	C9	C2	C10	109.928
C9	C2	H12	125.036	C10	C2	H12	125.036

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.124
2	C	-0.160
3	C	-0.161
4	C	-0.161
5	C	-0.172
6	C	-0.172
7	C	0.083
8	C	0.083
9	C	-0.206
10	C	-0.206
11	H	0.153
12	H	0.148
13	H	0.149
14	H	0.149
15	H	0.156
16	H	0.156
17	H	0.143
18	H	0.143

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	-1.034	1.034
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-62.761	0.000	0.000
y	0.000	-50.720	0.000
z	0.000	0.000	-51.424

Traceless
	x	y	z
x	-11.689	0.000	0.000
y	0.000	6.373	0.000
z	0.000	0.000	5.316

Polar
3z²-r²	10.632
x²-y²	-12.041
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	4.830	0.000	0.000
y	0.000	17.164	0.000
z	0.000	0.000	25.962

<r²> (average value of r²) Å²

<r²>	366.317
(<r²>)^1/2	19.139

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: B2PLYP/6-31G*

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: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)