CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-31+G**

	hartrees
Energy at 0K	-384.695334
Energy at 298.15K
HF Energy	-383.308228
Nuclear repulsion energy	453.428393

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 MP2=FULL/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3298	3098	8.23
2	A₁	3273	3074	5.59
3	A₁	3248	3051	25.23
4	A₁	3221	3025	3.80
5	A₁	3205	3011	0.48
6	A₁	1667	1566	26.35
7	A₁	1604	1507	3.64
8	A₁	1511	1419	21.94
9	A₁	1449	1360	74.43
10	A₁	1318	1238	0.86
11	A₁	1262	1185	1.62
12	A₁	1099	1032	5.66
13	A₁	972	912	2.19
14	A₁	919	863	3.93
15	A₁	845	793	5.18
16	A₁	682	640	1.23
17	A₁	410	385	1.39
18	A₂	912	857	0.00
19	A₂	837	786	0.00
20	A₂	706	663	0.00
21	A₂	350	328	0.00
22	A₂	317	298	0.00
23	A₂	84i	79i	0.00
24	B₁	920	864	2.69
25	B₁	896	841	0.98
26	B₁	847	796	11.80
27	B₁	724	680	101.72
28	B₁	711	667	54.28
29	B₁	484	455	0.02
30	B₁	367	345	1.13
31	B₁	176	165	8.23
32	B₁	150	141	3.09
33	B₂	3289	3089	9.15
34	B₂	3240	3043	26.02
35	B₂	3206	3011	16.38
36	B₂	1741	1636	13.43
37	B₂	1656	1555	6.10
38	B₂	1527	1434	0.18
39	B₂	1501	1410	5.96
40	B₂	1438	1350	3.13
41	B₂	1340	1258	5.16
42	B₂	1295	1216	9.87
43	B₂	1218	1144	0.20
44	B₂	1114	1046	10.72
45	B₂	1076	1010	1.17
46	B₂	781	733	0.03
47	B₂	502	471	2.29
48	B₂	332	312	1.09

Unscaled Zero Point Vibrational Energy (zpe) 31774.1 cm^-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 29842.3 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 MP2=FULL/6-31+G**

A	B	C
0.09480	0.04180	0.02901

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

Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.504
C2	0.000	2.707
C3	1.266	-1.909
C4	-1.266	-1.909
C5	1.598	-0.550
C6	-1.598	-0.550
C7	0.750	0.553
C8	-0.750	0.553
C9	1.151	1.901
C10	-1.151	1.901
H11	0.000	-3.589
H12	0.000	3.788
H13	2.105	-2.596
H14	-2.105	-2.596
H15	2.661	-0.322
H16	-2.661	-0.322
H17	2.175	2.245
H18	-2.175	2.245

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.2108	1.3989	1.3989	2.5245	2.5245	3.1480	3.1480	4.5527	4.5527	1.0849	6.2923	2.1067	2.1067	3.4413	3.4413	5.2235	5.2235
C2	5.2108		4.7863	4.7863	3.6279	3.6279	2.2804	2.2804	1.4052	1.4052	6.2957	1.0815	5.7049	5.7049	4.0315	4.0315	2.2236	2.2236
C3	1.3989	4.7863		2.5320	1.3991	3.1705	2.5158	3.1825	3.8115	4.5118	2.1035	5.8363	1.0839	3.4400	2.1131	4.2356	4.2524	5.3942
C4	1.3989	4.7863	2.5320		3.1705	1.3991	3.1825	2.5158	4.5118	3.8115	2.1035	5.8363	3.4400	1.0839	4.2356	2.1131	5.3942	4.2524
C5	2.5245	3.6279	1.3991	3.1705		3.1968	1.3916	2.5949	2.4913	3.6831	3.4337	4.6234	2.1074	4.2306	1.0868	4.2655	2.8539	4.6959
C6	2.5245	3.6279	3.1705	1.3991	3.1968		2.5949	1.3916	3.6831	2.4913	3.4337	4.6234	4.2306	2.1074	4.2655	1.0868	4.6959	2.8539
C7	3.1480	2.2804	2.5158	3.1825	1.3916	2.5949		1.5006	1.4058	2.3304	4.2096	3.3208	3.4279	4.2506	2.1016	3.5217	2.2118	3.3793
C8	3.1480	2.2804	3.1825	2.5158	2.5949	1.3916	1.5006		2.3304	1.4058	4.2096	3.3208	4.2506	3.4279	3.5217	2.1016	3.3793	2.2118
C9	4.5527	1.4052	3.8115	4.5118	2.4913	3.6831	1.4058	2.3304		2.3020	5.6091	2.2108	4.5965	5.5514	2.6870	4.4126	1.0804	3.3439
C10	4.5527	1.4052	4.5118	3.8115	3.6831	2.4913	2.3304	1.4058	2.3020		5.6091	2.2108	5.5514	4.5965	4.4126	2.6870	3.3439	1.0804
H11	1.0849	6.2957	2.1035	2.1035	3.4337	3.4337	4.2096	4.2096	5.6091	5.6091		7.3772	2.3273	2.3273	4.2136	4.2136	6.2262	6.2262
H12	6.2923	1.0815	5.8363	5.8363	4.6234	4.6234	3.3208	3.3208	2.2108	2.2108	7.3772		6.7220	6.7220	4.8963	4.8963	2.6670	2.6670
H13	2.1067	5.7049	1.0839	3.4400	2.1074	4.2306	3.4279	4.2506	4.5965	5.5514	2.3273	6.7220		4.2095	2.3409	5.2804	4.8412	6.4614
H14	2.1067	5.7049	3.4400	1.0839	4.2306	2.1074	4.2506	3.4279	5.5514	4.5965	2.3273	6.7220	4.2095		5.2804	2.3409	6.4614	4.8412
H15	3.4413	4.0315	2.1131	4.2356	1.0868	4.2655	2.1016	3.5217	2.6870	4.4126	4.2136	4.8963	2.3409	5.2804		5.3219	2.6124	5.4751
H16	3.4413	4.0315	4.2356	2.1131	4.2655	1.0868	3.5217	2.1016	4.4126	2.6870	4.2136	4.8963	5.2804	2.3409	5.3219		5.4751	2.6124
H17	5.2235	2.2236	4.2524	5.3942	2.8539	4.6959	2.2118	3.3793	1.0804	3.3439	6.2262	2.6670	4.8412	6.4614	2.6124	5.4751		4.3502
H18	5.2235	2.2236	5.3942	4.2524	4.6959	2.8539	3.3793	2.2118	3.3439	1.0804	6.2262	2.6670	6.4614	4.8412	5.4751	2.6124	4.3502

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.915	C1	C3	H13	115.521
C1	C4	C6	128.915	C1	C4	H14	115.521
C2	C9	C7	108.440	C2	C9	H17	126.418
C2	C10	C8	108.440	C2	C10	H18	126.418
C3	C1	C4	129.655	C3	C1	H11	115.172
C3	C5	C7	128.707	C3	C5	H15	115.862
C4	C1	H11	115.172	C4	C6	C8	128.707
C4	C6	H16	115.862	C5	C3	H13	115.563
C5	C7	C8	127.550	C5	C7	C9	125.888
C6	C4	H14	115.563	C6	C8	C7	127.550
C6	C8	C10	125.888	C7	C5	H15	115.431
C7	C8	C10	106.562	C7	C9	H17	125.142
C8	C6	H16	115.431	C8	C7	C9	106.562
C8	C10	H18	125.142	C9	C2	C10	109.996
C9	C2	H12	125.002	C10	C2	H12	125.002

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: MP2=FULL/6-31+G**

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: MP2=FULL/6-31+G**

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)