CCCBDB calculation results Page

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

Energy calculated at G4

	hartrees
Energy at 0K	-385.599667
Energy at 298.15K	-385.591521
HF Energy	-385.863786
Nuclear repulsion energy	454.353191

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 B3LYP/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3234	3120	10.82
2	A₁	3205	3093	7.59
3	A₁	3175	3064	22.05
4	A₁	3146	3035	6.80
5	A₁	3135	3025	0.35
6	A₁	1638	1581	56.72
7	A₁	1579	1524	8.37
8	A₁	1488	1436	18.56
9	A₁	1420	1371	80.91
10	A₁	1304	1259	0.90
11	A₁	1242	1199	0.65
12	A₁	1084	1046	5.28
13	A₁	962	929	1.31
14	A₁	913	881	2.28
15	A₁	830	801	5.34
16	A₁	680	657	0.94
17	A₁	412	397	1.31
18	A₂	998	963	0.00
19	A₂	887	856	0.00
20	A₂	796	768	0.00
21	A₂	741	715	0.00
22	A₂	433	418	0.00
23	A₂	167	161	0.00
24	B₁	1010	975	0.11
25	B₁	985	950	3.81
26	B₁	932	900	0.12
27	B₁	790	763	80.18
28	B₁	753	726	1.93
29	B₁	615	594	1.70
30	B₁	577	557	4.66
31	B₁	325	313	6.20
32	B₁	172	166	1.09
33	B₂	3224	3112	12.88
34	B₂	3166	3055	30.98
35	B₂	3136	3026	14.25
36	B₂	1644	1586	2.89
37	B₂	1536	1482	8.78
38	B₂	1488	1436	7.12
39	B₂	1430	1380	0.33
40	B₂	1334	1287	2.24
41	B₂	1317	1271	1.65
42	B₂	1240	1196	5.53
43	B₂	1187	1145	0.44
44	B₂	1062	1025	0.41
45	B₂	1030	994	13.05
46	B₂	747	721	0.46
47	B₂	498	480	1.48
48	B₂	336	325	0.67

Unscaled Zero Point Vibrational Energy (zpe) 32001.1 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 30881.1 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 B3LYP/6-31G(2df,p)

A	B	C
0.09542	0.04191	0.02912

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

Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.498
C2	0.000	2.703
C3	1.263	-1.907
C4	-1.263	-1.907
C5	1.590	-0.551
C6	-1.590	-0.551
C7	0.749	0.553
C8	-0.749	0.553
C9	1.148	1.898
C10	-1.148	1.898
H11	0.000	-3.585
H12	0.000	3.786
H13	2.104	-2.594
H14	-2.104	-2.594
H15	2.655	-0.323
H16	-2.655	-0.323
H17	2.173	2.243
H18	-2.173	2.243

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.2007	1.3940	1.3940	2.5130	2.5130	3.1412	3.1412	4.5430	4.5430	1.0879	6.2838	2.1059	2.1059	3.4315	3.4315	5.2149	5.2149
C2	5.2007		4.7795	4.7795	3.6222	3.6222	2.2769	2.2769	1.4021	1.4021	6.2886	1.0831	5.7000	5.7000	4.0259	4.0259	2.2209	2.2209
C3	1.3940	4.7795		2.5251	1.3941	3.1580	2.5126	3.1776	3.8064	4.5040	2.1006	5.8312	1.0865	3.4358	2.1084	4.2253	4.2485	5.3872
C4	1.3940	4.7795	2.5251		3.1580	1.3941	3.1776	2.5126	4.5040	3.8064	2.1006	5.8312	3.4358	1.0865	4.2253	2.1084	5.3872	4.2485
C5	2.5130	3.6222	1.3941	3.1580		3.1799	1.3881	2.5868	2.4891	3.6737	3.4253	4.6199	2.1065	4.2210	1.0891	4.2510	2.8548	4.6870
C6	2.5130	3.6222	3.1580	1.3941	3.1799		2.5868	1.3881	3.6737	2.4891	3.4253	4.6199	4.2210	2.1065	4.2510	1.0891	4.6870	2.8548
C7	3.1412	2.2769	2.5126	3.1776	1.3881	2.5868		1.4985	1.4028	2.3256	4.2058	3.3189	3.4265	4.2480	2.0975	3.5151	2.2098	3.3756
C8	3.1412	2.2769	3.1776	2.5126	2.5868	1.3881	1.4985		2.3256	1.4028	4.2058	3.3189	4.2480	3.4265	3.5151	2.0975	3.3756	2.2098
C9	4.5430	1.4021	3.8064	4.5040	2.4891	3.6737	1.4028	2.3256		2.2959	5.6024	2.2098	4.5930	5.5457	2.6843	4.4041	1.0814	3.3386
C10	4.5430	1.4021	4.5040	3.8064	3.6737	2.4891	2.3256	1.4028	2.2959		5.6024	2.2098	5.5457	4.5930	4.4041	2.6843	3.3386	1.0814
H11	1.0879	6.2886	2.1006	2.1006	3.4253	3.4253	4.2058	4.2058	5.6024	5.6024		7.3717	2.3254	2.3254	4.2059	4.2059	6.2205	6.2205
H12	6.2838	1.0831	5.8312	5.8312	4.6199	4.6199	3.3189	3.3189	2.2098	2.2098	7.3717		6.7185	6.7185	4.8926	4.8926	2.6649	2.6649
H13	2.1059	5.7000	1.0865	3.4358	2.1065	4.2210	3.4265	4.2480	4.5930	5.5457	2.3254	6.7185		4.2074	2.3370	5.2727	4.8381	6.4568
H14	2.1059	5.7000	3.4358	1.0865	4.2210	2.1065	4.2480	3.4265	5.5457	4.5930	2.3254	6.7185	4.2074		5.2727	2.3370	6.4568	4.8381
H15	3.4315	4.0259	2.1084	4.2253	1.0891	4.2510	2.0975	3.5151	2.6843	4.4041	4.2059	4.8926	2.3370	5.2727		5.3098	2.6115	5.4675
H16	3.4315	4.0259	4.2253	2.1084	4.2510	1.0891	3.5151	2.0975	4.4041	2.6843	4.2059	4.8926	5.2727	2.3370	5.3098		5.4675	2.6115
H17	5.2149	2.2209	4.2485	5.3872	2.8548	4.6870	2.2098	3.3756	1.0814	3.3386	6.2205	2.6649	4.8381	6.4568	2.6115	5.4675		4.3455
H18	5.2149	2.2209	5.3872	4.2485	4.6870	2.8548	3.3756	2.2098	3.3386	1.0814	6.2205	2.6649	6.4568	4.8381	5.4675	2.6115	4.3455

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.625	C1	C3	H13	115.618
C1	C4	C6	128.625	C1	C4	H14	115.618
C2	C9	C7	108.496	C2	C9	H17	126.321
C2	C10	C8	108.496	C2	C10	H18	126.321
C3	C1	C4	129.880	C3	C1	H11	115.060
C3	C5	C7	129.132	C3	C5	H15	115.730
C4	C1	H11	115.060	C4	C6	C8	129.132
C4	C6	H16	115.730	C5	C3	H13	115.756
C5	C7	C8	127.303	C5	C7	C9	126.146
C6	C4	H14	115.756	C6	C8	C7	127.303
C6	C8	C10	126.146	C7	C5	H15	115.138
C7	C8	C10	106.551	C7	C9	H17	125.183
C8	C6	H16	115.138	C8	C7	C9	106.551
C8	C10	H18	125.183	C9	C2	C10	109.906
C9	C2	H12	125.047	C10	C2	H12	125.047

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.090
2	C	-0.106
3	C	-0.108
4	C	-0.108
5	C	-0.138
6	C	-0.138
7	C	0.178
8	C	0.178
9	C	-0.214
10	C	-0.214
11	H	0.098
12	H	0.098
13	H	0.094
14	H	0.094
15	H	0.096
16	H	0.096
17	H	0.091
18	H	0.091

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	-0.992	0.992
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	364.983
(<r²>)^1/2	19.105

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: G4

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: G4

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)