CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/3-21G*

	hartrees
Energy at 0K	-382.034580
Energy at 298.15K	-382.042414
HF Energy	-381.130685
Nuclear repulsion energy	449.889355

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3248	3079	11.30
2	A₁	3220	3053	2.83
3	A₁	3178	3013	24.73
4	A₁	3147	2983	3.22
5	A₁	3128	2966	0.51
6	A₁	1600	1517	20.82
7	A₁	1582	1500	4.99
8	A₁	1487	1410	0.11
9	A₁	1417	1344	75.29
10	A₁	1292	1225	0.04
11	A₁	1264	1199	10.41
12	A₁	1082	1025	1.71
13	A₁	955	905	2.87
14	A₁	949	900	1.55
15	A₁	853	809	6.92
16	A₁	649	615	2.81
17	A₁	421	399	1.40
18	A₂	950	900	0.00
19	A₂	853	808	0.00
20	A₂	718	680	0.00
21	A₂	618	585	0.00
22	A₂	417	395	0.00
23	A₂	144	136	0.00
24	B₁	964	914	0.18
25	B₁	934	886	6.13
26	B₁	855	810	6.31
27	B₁	748	709	108.29
28	B₁	711	674	42.40
29	B₁	600	569	0.91
30	B₁	555	526	1.10
31	B₁	287	272	10.71
32	B₁	166	158	2.29
33	B₂	3233	3065	7.38
34	B₂	3168	3003	23.13
35	B₂	3128	2966	14.08
36	B₂	1628	1543	1.43
37	B₂	1531	1452	0.92
38	B₂	1519	1440	19.95
39	B₂	1442	1367	0.08
40	B₂	1405	1332	0.18
41	B₂	1379	1308	0.31
42	B₂	1283	1217	10.20
43	B₂	1200	1137	2.10
44	B₂	1083	1026	7.30
45	B₂	1048	993	21.76
46	B₂	777	736	2.15
47	B₂	508	482	3.15
48	B₂	344	326	1.05

Unscaled Zero Point Vibrational Energy (zpe) 31832.8 cm^-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 30177.5 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/3-21G*

A	B	C
0.09310	0.04119	0.02856

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

Geometric Data calculated at MP2=FULL/3-21G*

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.519
C2	0.000	2.730
C3	1.273	-1.922
C4	-1.273	-1.922
C5	1.612	-0.557
C6	-1.612	-0.557
C7	0.767	0.554
C8	-0.767	0.554
C9	1.163	1.916
C10	-1.163	1.916
H11	0.000	-3.609
H12	0.000	3.814
H13	2.115	-2.614
H14	-2.115	-2.614
H15	2.683	-0.335
H16	-2.683	-0.335
H17	2.188	2.269
H18	-2.188	2.269

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.2483	1.4061	1.4061	2.5393	2.5393	3.1665	3.1665	4.5843	4.5843	1.0909	6.3328	2.1173	2.1173	3.4593	3.4593	5.2638	5.2638
C2	5.2483		4.8229	4.8229	3.6609	3.6609	2.3072	2.3072	1.4196	1.4196	6.3392	1.0845	5.7473	5.7473	4.0729	4.0729	2.2361	2.2361
C3	1.4061	4.8229		2.5465	1.4067	3.1924	2.5270	3.2080	3.8394	4.5458	2.1139	5.8759	1.0898	3.4583	2.1228	4.2626	4.2896	5.4355
C4	1.4061	4.8229	2.5465		3.1924	1.4067	3.2080	2.5270	4.5458	3.8394	2.1139	5.8759	3.4583	1.0898	4.2626	2.1228	5.4355	4.2896
C5	2.5393	3.6609	1.4067	3.1924		3.2250	1.3959	2.6258	2.5132	3.7172	3.4523	4.6591	2.1178	4.2576	1.0932	4.3011	2.8838	4.7360
C6	2.5393	3.6609	3.1924	1.4067	3.2250		2.6258	1.3959	3.7172	2.5132	3.4523	4.6591	4.2576	2.1178	4.3011	1.0932	4.7360	2.8838
C7	3.1665	2.3072	2.5270	3.2080	1.3959	2.6258		1.5337	1.4185	2.3621	4.2331	3.3496	3.4428	4.2826	2.1119	3.5623	2.2275	3.4167
C8	3.1665	2.3072	3.2080	2.5270	2.6258	1.3959	1.5337		2.3621	1.4185	4.2331	3.3496	4.2826	3.4428	3.5623	2.1119	3.4167	2.2275
C9	4.5843	1.4196	3.8394	4.5458	2.5132	3.7172	1.4185	2.3621		2.3260	5.6462	2.2264	4.6289	5.5916	2.7156	4.4559	1.0842	3.3697
C10	4.5843	1.4196	4.5458	3.8394	3.7172	2.5132	2.3621	1.4185	2.3260		5.6462	2.2264	5.5916	4.6289	4.4559	2.7156	3.3697	1.0842
H11	1.0909	6.3392	2.1139	2.1139	3.4523	3.4523	4.2331	4.2331	5.6462	5.6462		7.4237	2.3376	2.3376	4.2333	4.2333	6.2723	6.2723
H12	6.3328	1.0845	5.8759	5.8759	4.6591	4.6591	3.3496	3.3496	2.2264	2.2264	7.4237		6.7675	6.7675	4.9409	4.9409	2.6788	2.6788
H13	2.1173	5.7473	1.0898	3.4583	2.1178	4.2576	3.4428	4.2826	4.6289	5.5916	2.3376	6.7675		4.2302	2.3491	5.3119	4.8836	6.5086
H14	2.1173	5.7473	3.4583	1.0898	4.2576	2.1178	4.2826	3.4428	5.5916	4.6289	2.3376	6.7675	4.2302		5.3119	2.3491	6.5086	4.8836
H15	3.4593	4.0729	2.1228	4.2626	1.0932	4.3011	2.1119	3.5623	2.7156	4.4559	4.2333	4.9409	2.3491	5.3119		5.3657	2.6502	5.5231
H16	3.4593	4.0729	4.2626	2.1228	4.3011	1.0932	3.5623	2.1119	4.4559	2.7156	4.2333	4.9409	5.3119	2.3491	5.3657		5.5231	2.6502
H17	5.2638	2.2361	4.2896	5.4355	2.8838	4.7360	2.2275	3.4167	1.0842	3.3697	6.2723	2.6788	4.8836	6.5086	2.6502	5.5231		4.3762
H18	5.2638	2.2361	5.4355	4.2896	4.7360	2.8838	3.4167	2.2275	3.3697	1.0842	6.2723	2.6788	6.5086	4.8836	5.5231	2.6502	4.3762

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	129.058	C1	C3	H13	115.471
C1	C4	C6	129.058	C1	C4	H14	115.471
C2	C9	C7	108.773	C2	C9	H17	126.004
C2	C10	C8	108.773	C2	C10	H18	126.004
C3	C1	C4	129.794	C3	C1	H11	115.103
C3	C5	C7	128.757	C3	C5	H15	115.679
C4	C1	H11	115.103	C4	C6	C8	128.757
C4	C6	H16	115.679	C5	C3	H13	115.471
C5	C7	C8	127.288	C5	C7	C9	126.496
C6	C4	H14	115.471	C6	C8	C7	127.288
C6	C8	C10	126.496	C7	C5	H15	115.564
C7	C8	C10	106.216	C7	C9	H17	125.223
C8	C6	H16	115.564	C8	C7	C9	106.216
C8	C10	H18	125.223	C9	C2	C10	110.022
C9	C2	H12	124.989	C10	C2	H12	124.989

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: MP2=FULL/3-21G*

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/3-21G*

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)