CCCBDB calculation results Page

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

Energy calculated at MP4/aug-cc-pVDZ

	hartrees
Energy at 0K	-384.806869
Energy at 298.15K
HF Energy	-383.317573
Nuclear repulsion energy	448.422832

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 MP4/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3225	3150
2	A₁	3198	3124
3	A₁	3170	3097
4	A₁	3141	3069
5	A₁	3126	3054
6	A₁	1641	1604
7	A₁	1592	1555
8	A₁	1500	1465
9	A₁	1444	1410
10	A₁	1310	1280
11	A₁	1256	1227
12	A₁	1090	1065
13	A₁	963	941
14	A₁	912	891
15	A₁	833	814
16	A₁	675	660
17	A₁	407	397
18	A₂	912	891
19	A₂	833	814
20	A₂	713	696
21	A₂	602	588
22	A₂	402	393
23	A₂	145	141
24	B₁	918	896
25	B₁	899	878
26	B₁	836	816
27	B₁	735	718
28	B₁	715	699
29	B₁	553	540
30	B₁	513	501
31	B₁	292	285
32	B₁	164	160
33	B₂	3216	3142
34	B₂	3161	3088
35	B₂	3127	3055
36	B₂	1657	1618
37	B₂	1571	1535
38	B₂	1502	1467
39	B₂	1446	1412
40	B₂	1387	1355
41	B₂	1336	1305
42	B₂	1265	1236
43	B₂	1202	1175
44	B₂	1071	1047
45	B₂	1068	1043
46	B₂	759	741
47	B₂	494	483
48	B₂	329	321

Unscaled Zero Point Vibrational Energy (zpe) 31650.4 cm^-1
Scaled (by 0.9769) Zero Point Vibrational Energy (zpe) 30919.3 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 MP4/aug-cc-pVDZ

A	B	C
0.09268	0.04091	0.02838

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

Geometric Data calculated at MP4/aug-cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.529
C2	0.000	2.738
C3	1.281	-1.930
C4	-1.281	-1.930
C5	1.617	-0.556
C6	-1.617	-0.556
C7	0.756	0.558
C8	-0.756	0.558
C9	1.164	1.920
C10	-1.164	1.920
H11	0.000	-3.628
H12	0.000	3.834
H13	2.130	-2.627
H14	-2.130	-2.627
H15	2.692	-0.321
H16	-2.692	-0.321
H17	2.203	2.266
H18	-2.203	2.266

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.2671	1.4145	1.4145	2.5507	2.5507	3.1781	3.1781	4.5988	4.5988	1.0993	6.3634	2.1326	2.1326	3.4821	3.4821	5.2771	5.2771
C2	5.2671		4.8408	4.8408	3.6693	3.6693	2.3074	2.3074	1.4226	1.4226	6.3664	1.0963	5.7727	5.7727	4.0747	4.0747	2.2525	2.2525
C3	1.4145	4.8408		2.5629	1.4143	3.2073	2.5429	3.2156	3.8519	4.5610	2.1275	5.9051	1.0984	3.4823	2.1402	4.2873	4.2964	5.4543
C4	1.4145	4.8408	2.5629		3.2073	1.4143	3.2156	2.5429	4.5610	3.8519	2.1275	5.9051	3.4823	1.0984	4.2873	2.1402	5.4543	4.2964
C5	2.5507	3.6693	1.4143	3.2073		3.2331	1.4078	2.6207	2.5170	3.7231	3.4717	4.6785	2.1340	4.2812	1.1011	4.3152	2.8826	4.7489
C6	2.5507	3.6693	3.2073	1.4143	3.2331		2.6207	1.4078	3.7231	2.5170	3.4717	4.6785	4.2812	2.1340	4.3152	1.1011	4.7489	2.8826
C7	3.1781	2.3074	2.5429	3.2156	1.4078	2.6207		1.5114	1.4220	2.3537	4.2539	3.3624	3.4691	4.2981	2.1265	3.5580	2.2389	3.4162
C8	3.1781	2.3074	3.2156	2.5429	2.6207	1.4078	1.5114		2.3537	1.4220	4.2539	3.3624	4.2981	3.4691	3.5580	2.1265	3.4162	2.2389
C9	4.5988	1.4226	3.8519	4.5610	2.5170	3.7231	1.4220	2.3537		2.3278	5.6691	2.2404	4.6488	5.6150	2.7122	4.4598	1.0949	3.3842
C10	4.5988	1.4226	4.5610	3.8519	3.7231	2.5170	2.3537	1.4220	2.3278		5.6691	2.2404	5.6150	4.6488	4.4598	2.7122	3.3842	1.0949
H11	1.0993	6.3664	2.1275	2.1275	3.4717	3.4717	4.2539	4.2539	5.6691	5.6691		7.4627	2.3538	2.3538	4.2649	4.2649	6.2928	6.2928
H12	6.3634	1.0963	5.9051	5.9051	4.6785	4.6785	3.3624	3.3624	2.2404	2.2404	7.4627		6.8036	6.8036	4.9509	4.9509	2.7036	2.7036
H13	2.1326	5.7727	1.0984	3.4823	2.1340	4.2812	3.4691	4.2981	4.6488	5.6150	2.3538	6.8036		4.2606	2.3741	5.3458	4.8941	6.5362
H14	2.1326	5.7727	3.4823	1.0984	4.2812	2.1340	4.2981	3.4691	5.6150	4.6488	2.3538	6.8036	4.2606		5.3458	2.3741	6.5362	4.8941
H15	3.4821	4.0747	2.1402	4.2873	1.1011	4.3152	2.1265	3.5580	2.7122	4.4598	4.2649	4.9509	2.3741	5.3458		5.3844	2.6329	5.5364
H16	3.4821	4.0747	4.2873	2.1402	4.3152	1.1011	3.5580	2.1265	4.4598	2.7122	4.2649	4.9509	5.3458	2.3741	5.3844		5.5364	2.6329
H17	5.2771	2.2525	4.2964	5.4543	2.8826	4.7489	2.2389	3.4162	1.0949	3.3842	6.2928	2.7036	4.8941	6.5362	2.6329	5.5364		4.4052
H18	5.2771	2.2525	5.4543	4.2964	4.7489	2.8826	3.4162	2.2389	3.3842	1.0949	6.2928	2.7036	6.5362	4.8941	5.5364	2.6329	4.4052

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.756	C1	C3	H13	115.553
C1	C4	C6	128.756	C1	C4	H14	115.553
C2	C9	C7	108.420	C2	C9	H17	126.454
C2	C10	C8	108.420	C2	C10	H18	126.454
C3	C1	C4	129.897	C3	C1	H11	115.052
C3	C5	C7	128.597	C3	C5	H15	116.050
C4	C1	H11	115.052	C4	C6	C8	128.597
C4	C6	H16	116.050	C5	C3	H13	115.691
C5	C7	C8	127.699	C5	C7	C9	125.619
C6	C4	H14	115.691	C6	C8	C7	127.699
C6	C8	C10	125.619	C7	C5	H15	115.353
C7	C8	C10	106.683	C7	C9	H17	125.127
C8	C6	H16	115.353	C8	C7	C9	106.683
C8	C10	H18	125.127	C9	C2	C10	109.795
C9	C2	H12	125.103	C10	C2	H12	125.103

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: MP4/aug-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: MP4/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)