CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/STO-3G

	hartrees
Energy at 0K	-380.738588
Energy at 298.15K	-380.746184
HF Energy	-380.738588
Nuclear repulsion energy	450.440883

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 HSEh1PBE/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3555	3139	17.17
2	A₁	3518	3106	1.02
3	A₁	3503	3094	16.60
4	A₁	3479	3073	0.80
5	A₁	3470	3065	0.02
6	A₁	1749	1545	72.59
7	A₁	1701	1502	7.66
8	A₁	1610	1422	34.75
9	A₁	1542	1361	69.95
10	A₁	1408	1243	14.04
11	A₁	1318	1164	0.42
12	A₁	1157	1022	0.00
13	A₁	1025	905	1.65
14	A₁	956	844	0.84
15	A₁	882	779	6.46
16	A₁	721	637	0.56
17	A₁	425	375	0.78
18	A₂	1055	932	0.00
19	A₂	925	817	0.00
20	A₂	867	766	0.00
21	A₂	755	667	0.00
22	A₂	445	393	0.00
23	A₂	168	148	0.00
24	B₁	1080	954	0.01
25	B₁	1032	911	3.66
26	B₁	1001	884	0.03
27	B₁	839	741	44.14
28	B₁	781	690	8.17
29	B₁	640	566	3.23
30	B₁	603	532	2.68
31	B₁	325	287	5.64
32	B₁	173	153	0.80
33	B₂	3544	3130	11.62
34	B₂	3497	3089	7.89
35	B₂	3473	3067	4.37
36	B₂	1767	1561	0.72
37	B₂	1661	1467	12.03
38	B₂	1597	1410	11.88
39	B₂	1529	1351	3.28
40	B₂	1400	1236	5.05
41	B₂	1382	1221	0.26
42	B₂	1304	1151	1.93
43	B₂	1240	1095	0.27
44	B₂	1130	998	0.50
45	B₂	1015	897	21.81
46	B₂	740	653	5.28
47	B₂	514	454	2.15
48	B₂	345	305	0.46

Unscaled Zero Point Vibrational Energy (zpe) 34422.3 cm^-1
Scaled (by 0.8831) Zero Point Vibrational Energy (zpe) 30398.3 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 HSEh1PBE/STO-3G

A	B	C
0.09355	0.04125	0.02863

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

Geometric Data calculated at HSEh1PBE/STO-3G

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.516
C2	0.000	2.722
C3	1.274	-1.922
C4	-1.274	-1.922
C5	1.610	-0.557
C6	-1.610	-0.557
C7	0.758	0.559
C8	-0.758	0.559
C9	1.155	1.914
C10	-1.155	1.914
H11	0.000	-3.615
H12	0.000	3.817
H13	2.121	-2.619
H14	-2.121	-2.619
H15	2.686	-0.330
H16	-2.686	-0.330
H17	2.188	2.267
H18	-2.188	2.267

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.2377	1.4060	1.4060	2.5357	2.5357	3.1671	3.1671	4.5784	4.5784	1.0988	6.3327	2.1234	2.1234	3.4632	3.4632	5.2596	5.2596
C2	5.2377		4.8154	4.8154	3.6521	3.6521	2.2917	2.2917	1.4091	1.4091	6.3366	1.0950	5.7463	5.7463	4.0648	4.0648	2.2342	2.2342
C3	1.4060	4.8154		2.5487	1.4059	3.1908	2.5342	3.2072	3.8382	4.5407	2.1189	5.8785	1.0965	3.4660	2.1280	4.2683	4.2875	5.4344
C4	1.4060	4.8154	2.5487		3.1908	1.4059	3.2072	2.5342	4.5407	3.8382	2.1189	5.8785	3.4660	1.0965	4.2683	2.1280	5.4344	4.2875
C5	2.5357	3.6521	1.4059	3.1908		3.2191	1.4034	2.6174	2.5124	3.7077	3.4559	4.6601	2.1247	4.2625	1.0999	4.3013	2.8823	4.7319
C6	2.5357	3.6521	3.1908	1.4059	3.2191		2.6174	1.4034	3.7077	2.5124	3.4559	4.6601	4.2625	2.1247	4.3013	1.0999	4.7319	2.8823
C7	3.1671	2.2917	2.5342	3.2072	1.4034	2.6174		1.5163	1.4121	2.3444	4.2422	3.3447	3.4578	4.2881	2.1225	3.5566	2.2273	3.4051
C8	3.1671	2.2917	3.2072	2.5342	2.6174	1.4034	1.5163		2.3444	1.4121	4.2422	3.3447	4.2881	3.4578	3.5566	2.1225	3.4051	2.2273
C9	4.5784	1.4091	3.8382	4.5407	2.5124	3.7077	1.4121	2.3444		2.3097	5.6485	2.2255	4.6350	5.5929	2.7163	4.4479	1.0913	3.3609
C10	4.5784	1.4091	4.5407	3.8382	3.7077	2.5124	2.3444	1.4121	2.3097		5.6485	2.2255	5.5929	4.6350	4.4479	2.7163	3.3609	1.0913
H11	1.0988	6.3366	2.1189	2.1189	3.4559	3.4559	4.2422	4.2422	5.6485	5.6485		7.4316	2.3431	2.3431	4.2435	4.2435	6.2756	6.2756
H12	6.3327	1.0950	5.8785	5.8785	4.6601	4.6601	3.3447	3.3447	2.2255	2.2255	7.4316		6.7761	6.7761	4.9400	4.9400	2.6807	2.6807
H13	2.1234	5.7463	1.0965	3.4660	2.1247	4.2625	3.4578	4.2881	4.6350	5.5929	2.3431	6.7761		4.2418	2.3581	5.3240	4.8865	6.5143
H14	2.1234	5.7463	3.4660	1.0965	4.2625	2.1247	4.2881	3.4578	5.5929	4.6350	2.3431	6.7761	4.2418		5.3240	2.3581	6.5143	4.8865
H15	3.4632	4.0648	2.1280	4.2683	1.0999	4.3013	2.1225	3.5566	2.7163	4.4479	4.2435	4.9400	2.3581	5.3240		5.3714	2.6439	5.5218
H16	3.4632	4.0648	4.2683	2.1280	4.3013	1.0999	3.5566	2.1225	4.4479	2.7163	4.2435	4.9400	5.3240	2.3581	5.3714		5.5218	2.6439
H17	5.2596	2.2342	4.2875	5.4344	2.8823	4.7319	2.2273	3.4051	1.0913	3.3609	6.2756	2.6807	4.8865	6.5143	2.6439	5.5218		4.3750
H18	5.2596	2.2342	5.4344	4.2875	4.7319	2.8823	3.4051	2.2273	3.3609	1.0913	6.2756	2.6807	6.5143	4.8865	5.5218	2.6439	4.3750

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.786	C1	C3	H13	115.546
C1	C4	C6	128.786	C1	C4	H14	115.546
C2	C9	C7	108.645	C2	C9	H17	126.177
C2	C10	C8	108.645	C2	C10	H18	126.177
C3	C1	C4	130.016	C3	C1	H11	114.992
C3	C5	C7	128.858	C3	C5	H15	115.714
C4	C1	H11	114.992	C4	C6	C8	128.858
C4	C6	H16	115.714	C5	C3	H13	115.668
C5	C7	C8	127.348	C5	C7	C9	126.337
C6	C4	H14	115.668	C6	C8	C7	127.348
C6	C8	C10	126.337	C7	C5	H15	115.428
C7	C8	C10	106.315	C7	C9	H17	125.178
C8	C6	H16	115.428	C8	C7	C9	106.315
C8	C10	H18	125.178	C9	C2	C10	110.081
C9	C2	H12	124.959	C10	C2	H12	124.959

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.065
2	C	-0.080
3	C	-0.089
4	C	-0.089
5	C	-0.062
6	C	-0.062
7	C	-0.005
8	C	-0.005
9	C	-0.112
10	C	-0.112
11	H	0.089
12	H	0.081
13	H	0.086
14	H	0.086
15	H	0.093
16	H	0.093
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	-1.232	1.232
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-56.794	0.000	0.000
y	0.000	-48.029	0.000
z	0.000	0.000	-49.088

Traceless
	x	y	z
x	-8.236	0.000	0.000
y	0.000	4.912	0.000
z	0.000	0.000	3.324

Polar
3z²-r²	6.648
x²-y²	-8.765
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	1.635	0.000	0.000
y	0.000	11.950	0.000
z	0.000	0.000	19.131

<r²> (average value of r²) Å²

<r²>	368.560
(<r²>)^1/2	19.198

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: HSEh1PBE/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: HSEh1PBE/STO-3G

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)