CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULL/3-21G*

	hartrees
Energy at 0K	-383.145010
Energy at 298.15K	-383.153103
HF Energy	-382.838019
Nuclear repulsion energy	452.319686

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 B2PLYP=FULL/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3272	3272	12.19
2	A₁	3245	3245	3.22
3	A₁	3198	3198	22.45
4	A₁	3166	3166	5.12
5	A₁	3155	3155	0.25
6	A₁	1622	1622	44.60
7	A₁	1596	1596	6.52
8	A₁	1499	1499	0.94
9	A₁	1430	1430	89.15
10	A₁	1304	1304	1.12
11	A₁	1274	1274	6.88
12	A₁	1093	1093	3.67
13	A₁	961	961	1.63
14	A₁	951	951	2.09
15	A₁	852	852	6.52
16	A₁	667	667	2.25
17	A₁	423	423	1.38
18	A₂	998	998	0.00
19	A₂	879	879	0.00
20	A₂	794	794	0.00
21	A₂	691	691	0.00
22	A₂	430	430	0.00
23	A₂	158	158	0.00
24	B₁	1019	1019	0.03
25	B₁	979	979	8.02
26	B₁	934	934	0.21
27	B₁	784	784	144.21
28	B₁	746	746	0.38
29	B₁	623	623	2.51
30	B₁	582	582	7.89
31	B₁	309	309	12.16
32	B₁	170	170	2.12
33	B₂	3258	3258	7.89
34	B₂	3188	3188	24.98
35	B₂	3156	3156	11.80
36	B₂	1643	1643	0.41
37	B₂	1535	1535	8.64
38	B₂	1517	1517	12.36
39	B₂	1451	1451	0.44
40	B₂	1380	1380	1.03
41	B₂	1374	1374	1.03
42	B₂	1272	1272	5.06
43	B₂	1202	1202	0.53
44	B₂	1086	1086	1.45
45	B₂	1026	1026	17.15
46	B₂	756	756	1.50
47	B₂	511	511	2.35
48	B₂	345	345	0.84

Unscaled Zero Point Vibrational Energy (zpe) 32250.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 32250.4 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 B2PLYP=FULL/3-21G*

A	B	C
0.09426	0.04161	0.02886

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

Geometric Data calculated at B2PLYP=FULL/3-21G*

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.505
C2	0.000	2.717
C3	1.268	-1.913
C4	-1.268	-1.913
C5	1.602	-0.554
C6	-1.602	-0.554
C7	0.758	0.551
C8	-0.758	0.551
C9	1.155	1.906
C10	-1.155	1.906
H11	0.000	-3.592
H12	0.000	3.797
H13	2.106	-2.602
H14	-2.106	-2.602
H15	2.667	-0.330
H16	-2.667	-0.330
H17	2.177	2.254
H18	-2.177	2.254

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.2217	1.3990	1.3990	2.5240	2.5240	3.1483	3.1483	4.5595	4.5595	1.0870	6.3018	2.1087	2.1087	3.4413	3.4413	5.2335	5.2335
C2	5.2217		4.8004	4.8004	3.6426	3.6426	2.2950	2.2950	1.4116	1.4116	6.3087	1.0801	5.7212	5.7212	4.0494	4.0494	2.2259	2.2259
C3	1.3990	4.8004		2.5354	1.3991	3.1752	2.5160	3.1898	3.8206	4.5229	2.1037	5.8491	1.0857	3.4438	2.1128	4.2413	4.2654	5.4069
C4	1.3990	4.8004	2.5354		3.1752	1.3991	3.1898	2.5160	4.5229	3.8206	2.1037	5.8491	3.4438	1.0857	4.2413	2.1128	5.4069	4.2654
C5	2.5240	3.6426	1.3991	3.1752		3.2042	1.3906	2.6063	2.5006	3.6956	3.4340	4.6370	2.1092	4.2364	1.0884	4.2751	2.8670	4.7088
C6	2.5240	3.6426	3.1752	1.3991	3.2042		2.6063	1.3906	3.6956	2.5006	3.4340	4.6370	4.2364	2.1092	4.2751	1.0884	4.7088	2.8670
C7	3.1483	2.2950	2.5160	3.1898	1.3906	2.6063		1.5165	1.4121	2.3449	4.2114	3.3336	3.4294	4.2602	2.1024	3.5368	2.2171	3.3940
C8	3.1483	2.2950	3.1898	2.5160	2.6063	1.3906	1.5165		2.3449	1.4121	4.2114	3.3336	4.2602	3.4294	3.5368	2.1024	3.3940	2.2171
C9	4.5595	1.4116	3.8206	4.5229	2.5006	3.6956	1.4121	2.3449		2.3108	5.6178	2.2161	4.6076	5.5646	2.6991	4.4285	1.0796	3.3508
C10	4.5595	1.4116	4.5229	3.8206	3.6956	2.5006	2.3449	1.4121	2.3108		5.6178	2.2161	5.5646	4.6076	4.4285	2.6991	3.3508	1.0796
H11	1.0870	6.3087	2.1037	2.1037	3.4340	3.4340	4.2114	4.2114	5.6178	5.6178		7.3888	2.3272	2.3272	4.2133	4.2133	6.2384	6.2384
H12	6.3018	1.0801	5.8491	5.8491	4.6370	4.6370	3.3336	3.3336	2.2161	2.2161	7.3888		6.7372	6.7372	4.9140	4.9140	2.6684	2.6684
H13	2.1087	5.7212	1.0857	3.4438	2.1092	4.2364	3.4294	4.2602	4.6076	5.5646	2.3272	6.7372		4.2128	2.3405	5.2868	4.8572	6.4759
H14	2.1087	5.7212	3.4438	1.0857	4.2364	2.1092	4.2602	3.4294	5.5646	4.6076	2.3272	6.7372	4.2128		5.2868	2.3405	6.4759	4.8572
H15	3.4413	4.0494	2.1128	4.2413	1.0884	4.2751	2.1024	3.5368	2.6991	4.4285	4.2133	4.9140	2.3405	5.2868		5.3343	2.6304	5.4907
H16	3.4413	4.0494	4.2413	2.1128	4.2751	1.0884	3.5368	2.1024	4.4285	2.6991	4.2133	4.9140	5.2868	2.3405	5.3343		5.4907	2.6304
H17	5.2335	2.2259	4.2654	5.4069	2.8670	4.7088	2.2171	3.3940	1.0796	3.3508	6.2384	2.6684	4.8572	6.4759	2.6304	5.4907		4.3545
H18	5.2335	2.2259	5.4069	4.2654	4.7088	2.8670	3.3940	2.2171	3.3508	1.0796	6.2384	2.6684	6.4759	4.8572	5.4907	2.6304	4.3545

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.849	C1	C3	H13	115.559
C1	C4	C6	128.849	C1	C4	H14	115.559
C2	C9	C7	108.729	C2	C9	H17	126.111
C2	C10	C8	108.729	C2	C10	H18	126.111
C3	C1	C4	129.956	C3	C1	H11	115.022
C3	C5	C7	128.811	C3	C5	H15	115.722
C4	C1	H11	115.022	C4	C6	C8	128.811
C4	C6	H16	115.722	C5	C3	H13	115.592
C5	C7	C8	127.362	C5	C7	C9	126.303
C6	C4	H14	115.592	C6	C8	C7	127.362
C6	C8	C10	126.303	C7	C5	H15	115.468
C7	C8	C10	106.335	C7	C9	H17	125.160
C8	C6	H16	115.468	C8	C7	C9	106.335
C8	C10	H18	125.160	C9	C2	C10	109.872
C9	C2	H12	125.064	C10	C2	H12	125.064

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: B2PLYP=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: B2PLYP=FULL/3-21G*

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)