CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/cc-pVDZ

	hartrees
Energy at 0K	-385.435624
Energy at 298.15K	-385.443764
HF Energy	-385.435624
Nuclear repulsion energy	453.793833

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3261	3137	7.84
2	A₁	3233	3110	5.94
3	A₁	3209	3087	16.61
4	A₁	3180	3059	5.91
5	A₁	3170	3049	0.18
6	A₁	1679	1615	64.66
7	A₁	1599	1538	9.48
8	A₁	1502	1445	45.18
9	A₁	1435	1380	62.77
10	A₁	1315	1264	0.02
11	A₁	1239	1192	0.10
12	A₁	1080	1039	8.46
13	A₁	977	939	2.26
14	A₁	909	874	2.07
15	A₁	834	802	5.17
16	A₁	692	665	0.75
17	A₁	409	394	1.27
18	A₂	1000	962	0.00
19	A₂	883	849	0.00
20	A₂	805	774	0.00
21	A₂	738	710	0.00
22	A₂	432	416	0.00
23	A₂	165	159	0.00
24	B₁	1017	978	0.00
25	B₁	983	945	4.28
26	B₁	948	912	0.05
27	B₁	790	760	90.82
28	B₁	745	717	3.76
29	B₁	615	592	1.52
30	B₁	575	553	8.55
31	B₁	322	310	9.18
32	B₁	170	164	1.53
33	B₂	3252	3128	9.03
34	B₂	3201	3079	24.38
35	B₂	3172	3051	11.13
36	B₂	1672	1609	4.69
37	B₂	1574	1514	9.11
38	B₂	1489	1432	5.95
39	B₂	1430	1375	1.93
40	B₂	1338	1287	0.06
41	B₂	1311	1261	5.29
42	B₂	1236	1189	8.78
43	B₂	1188	1142	0.05
44	B₂	1068	1027	0.16
45	B₂	1032	992	12.93
46	B₂	750	722	0.24
47	B₂	498	479	1.82
48	B₂	334	321	0.73

Unscaled Zero Point Vibrational Energy (zpe) 32226.7 cm^-1
Scaled (by 0.9619) Zero Point Vibrational Energy (zpe) 30998.9 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/cc-pVDZ

A	B	C
0.09520	0.04185	0.02907

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

Geometric Data calculated at HSEh1PBE/cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.500
C2	0.000	2.705
C3	1.265	-1.908
C4	-1.265	-1.908
C5	1.592	-0.551
C6	-1.592	-0.551
C7	0.746	0.554
C8	-0.746	0.554
C9	1.149	1.899
C10	-1.149	1.899
H11	0.000	-3.594
H12	0.000	3.795
H13	2.111	-2.600
H14	-2.111	-2.600
H15	2.662	-0.318
H16	-2.662	-0.318
H17	2.181	2.244
H18	-2.181	2.244

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.2041	1.3962	1.3962	2.5161	2.5161	3.1430	3.1430	4.5459	4.5459	1.0945	6.2946	2.1132	2.1132	3.4416	3.4416	5.2215	5.2215
C2	5.2041		4.7830	4.7830	3.6237	3.6237	2.2768	2.2768	1.4032	1.4032	6.2986	1.0905	5.7092	5.7092	4.0277	4.0277	2.2293	2.2293
C3	1.3962	4.7830		2.5294	1.3961	3.1624	2.5157	3.1787	3.8087	4.5075	2.1076	5.8418	1.0930	3.4457	2.1167	4.2364	4.2526	5.3963
C4	1.3962	4.7830	2.5294		3.1624	1.3961	3.1787	2.5157	4.5075	3.8087	2.1076	5.8418	3.4457	1.0930	4.2364	2.1167	5.3963	4.2526
C5	2.5161	3.6237	1.3961	3.1624		3.1833	1.3909	2.5856	2.4894	3.6757	3.4343	4.6282	2.1140	4.2317	1.0953	4.2599	2.8569	4.6957
C6	2.5161	3.6237	3.1624	1.3961	3.1833		2.5856	1.3909	3.6757	2.4894	3.4343	4.6282	4.2317	2.1140	4.2599	1.0953	4.6957	2.8569
C7	3.1430	2.2768	2.5157	3.1787	1.3909	2.5856		1.4925	1.4041	2.3239	4.2142	3.3263	3.4362	4.2554	2.1047	3.5179	2.2178	3.3808
C8	3.1430	2.2768	3.1787	2.5157	2.5856	1.3909	1.4925		2.3239	1.4041	4.2142	3.3263	4.2554	3.4362	3.5179	2.1047	3.3808	2.2178
C9	4.5459	1.4032	3.8087	4.5075	2.4894	3.6757	1.4041	2.3239		2.2975	5.6117	2.2171	4.6006	5.5556	2.6841	4.4086	1.0889	3.3479
C10	4.5459	1.4032	4.5075	3.8087	3.6757	2.4894	2.3239	1.4041	2.2975		5.6117	2.2171	5.5556	4.6006	4.4086	2.6841	3.3479	1.0889
H11	1.0945	6.2986	2.1076	2.1076	3.4343	3.4343	4.2142	4.2142	5.6117	5.6117		7.3891	2.3331	2.3331	4.2211	4.2211	6.2327	6.2327
H12	6.2946	1.0905	5.8418	5.8418	4.6282	4.6282	3.3263	3.3263	2.2171	2.2171	7.3891		6.7345	6.7345	4.8994	4.8994	2.6762	2.6762
H13	2.1132	5.7092	1.0930	3.4457	2.1140	4.2317	3.4362	4.2554	4.6006	5.5556	2.3331	6.7345		4.2216	2.3476	5.2902	4.8451	6.4724
H14	2.1132	5.7092	3.4457	1.0930	4.2317	2.1140	4.2554	3.4362	5.5556	4.6006	2.3331	6.7345	4.2216		5.2902	2.3476	6.4724	4.8451
H15	3.4416	4.0277	2.1167	4.2364	1.0953	4.2599	2.1047	3.5179	2.6841	4.4086	4.2211	4.8994	2.3476	5.2902		5.3239	2.6073	5.4794
H16	3.4416	4.0277	4.2364	2.1167	4.2599	1.0953	3.5179	2.1047	4.4086	2.6841	4.2211	4.8994	5.2902	2.3476	5.3239		5.4794	2.6073
H17	5.2215	2.2293	4.2526	5.3963	2.8569	4.6957	2.2178	3.3808	1.0889	3.3479	6.2327	2.6762	4.8451	6.4724	2.6073	5.4794		4.3626
H18	5.2215	2.2293	5.3963	4.2526	4.6957	2.8569	3.3808	2.2178	3.3479	1.0889	6.2327	2.6762	6.4724	4.8451	5.4794	2.6073	4.3626

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.605	C1	C3	H13	115.662
C1	C4	C6	128.605	C1	C4	H14	115.662
C2	C9	C7	108.390	C2	C9	H17	126.441
C2	C10	C8	108.390	C2	C10	H18	126.441
C3	C1	C4	129.876	C3	C1	H11	115.062
C3	C5	C7	129.026	C3	C5	H15	115.812
C4	C1	H11	115.062	C4	C6	C8	129.026
C4	C6	H16	115.812	C5	C3	H13	115.734
C5	C7	C8	127.432	C5	C7	C9	125.911
C6	C4	H14	115.734	C6	C8	C7	127.432
C6	C8	C10	125.911	C7	C5	H15	115.163
C7	C8	C10	106.657	C7	C9	H17	125.169
C8	C6	H16	115.163	C8	C7	C9	106.657
C8	C10	H18	125.169	C9	C2	C10	109.905
C9	C2	H12	125.047	C10	C2	H12	125.047

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.008
2	C	0.011
3	C	-0.006
4	C	-0.006
5	C	0.028
6	C	0.028
7	C	-0.016
8	C	-0.016
9	C	-0.023
10	C	-0.023
11	H	0.019
12	H	-0.003
13	H	0.013
14	H	0.013
15	H	0.004
16	H	0.004
17	H	-0.018
18	H	-0.018

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	-1.069	1.069
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-63.452	0.000	0.000
y	0.000	-50.571	0.000
z	0.000	0.000	-51.296

Traceless
	x	y	z
x	-12.519	0.000	0.000
y	0.000	6.803	0.000
z	0.000	0.000	5.716

Polar
3z²-r²	11.432
x²-y²	-12.881
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	5.638	0.000	0.000
y	0.000	17.958	0.000
z	0.000	0.000	26.892

<r²> (average value of r²) Å²

<r²>	365.901
(<r²>)^1/2	19.129

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: HSEh1PBE/cc-pVDZ

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/cc-pVDZ

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)