CCCBDB calculation results Page

Home
- All data for one species
- Geometry
  - Experimental
  - Calculated
  - Comparisons
  - 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
Calculated
- Energy
  - Optimized
  - Reaction
    - Reaction Energy 0K
    - Reaction Energy 298K
  - Internal Rotation
  - Orbital
  - Nuclear repulsion energy
  - Correlation
    - Full vs Frozen core energies
    - Partial correlation energies
  - Ion
  - Excited State
  - Basis Set Extrapolation
    - BSE energy
    - BSE Bond lengths
- Geometry
  - Calculated geometry
    - AIM bond orders
    - One type of bond
  - Rotation
  - Point group
  - State symmetry
  - <r2>
    - Sorted by r2
  - Z-matrix
  - Bad Calculations
- Vibrations
  - Frequencies
    - Animated vibrations
    - Anharmonic
  - Zero point energy (ZPE)
  - Scale Factors
  - Bad Calculations
- Electrostatics
  - Charges
  - Dipole
  - Quadrupole
  - Polarizability
  - Spin
    - Spin density
- Entropy and Heat Capacity
- Reaction
  - Reaction Energy 0K
  - Reaction Energy 298K
  - Isodesmic reactions
  - Transition State
- Lookup by property
  - By frequency
Comparisons
- Geometry
- Vibrations
- Energy
  - Reaction
  - Single point vs optimized
  - DFT grid size on energy
  - Semiempirical enthalpy
  - Internal rotation
  - Similar molecules
- Entropy
- Electrostatics
- Ion
Resources
- Info on Results
  - Calculations Done
  - Basis functions used
  - I/O files
- Glossary
- Conversion Forms
- Links
  - NIST Links
  - External links
- Thermochemistry
- Tutorials
  - Vibrations
    - Why scale vibrations
    - Zero-point energies
  - Entropy
    - Methyl rotor entropy
    - Entropy and conformations
  - Energy
  - Electrostatics
    - Dipole parts by point group
    - Quadrupoles
  - Geometry
    - Angle formulas
  - Cost
    - Cost Comparison
    - Timings Comparison
- Bad Calculations
  - Geometry
  - Vibrations
  - Low excited states
  - Oddities
    - NaCN Is not linear
FAQ Help
- Units
  - Choose Units
  - Explanations
- Credits
- Just show me
  - Show me a calculated geometry
- Summary
- Using
- List
  - Recent molecules
    - Choose a few
  - Molecules
  - Geometry
  - Vibrations
    - Big anharmonicity
  - Energy
    - Enthalpy at 0 Kelvin
  - Similar molecules
  - Ions, Dipoles, etc.
- Index of CCCBDB
- Feedback
  - Error form
  - Wants

	hartrees
Energy at 0K	-305.146227
Energy at 298.15K	-305.151200
HF Energy	-304.553209
Nuclear repulsion energy	298.811388

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3431	3229	7.61
2	A₁	3337	3141	18.16
3	A₁	3306	3112	1.21
4	A₁	1867	1758	594.15
5	A₁	1625	1530	64.34
6	A₁	1565	1473	114.54
7	A₁	1457	1371	81.57
8	A₁	1242	1169	35.29
9	A₁	1154	1087	2.94
10	A₁	1025	965	12.94
11	A₁	982	924	1.72
12	A₁	918	864	84.56
13	A₁	497	468	3.61
14	A₂	956	900	0.00
15	A₂	944	889	0.00
16	A₂	756	712	0.00
17	A₂	615	579	0.00
18	A₂	229	216	0.00
19	B₁	961	905	0.06
20	B₁	779	733	141.18
21	B₁	724	681	59.75
22	B₁	633	596	14.78
23	B₁	430	405	5.61
24	B₁	133	125	6.37
25	B₂	3387	3188	8.32
26	B₂	3323	3128	22.97
27	B₂	3299	3105	0.15
28	B₂	1658	1561	0.01
29	B₂	1402	1320	0.07
30	B₂	1255	1181	0.65
31	B₂	1186	1116	23.54
32	B₂	1173	1104	2.71
33	B₂	975	918	2.25
34	B₂	895	843	1.20
35	B₂	511	481	1.19
36	B₂	159	150	1.58

Atom	y (Å)	z (Å)
C1	0.000	-0.035
C2	0.000	1.297
C3	0.663	2.585
C4	-0.663	2.585
C5	1.179	-0.923
C6	-1.179	-0.923
C7	0.740	-2.205
C8	-0.740	-2.205
H9	1.575	3.141
H10	-1.575	3.141
H11	2.200	-0.580
H12	-2.200	-0.580
H13	1.350	-3.092
H14	-1.350	-3.092

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3316	2.7029	2.7029	1.4755	1.4755	2.2925	2.2925	3.5453	3.5453	2.2664	2.2664	3.3420	3.3420
C2	1.3316		1.4494	1.4494	2.5128	2.5128	3.5787	3.5787	2.4255	2.4255	2.8916	2.8916	4.5917	4.5917
C3	2.7029	1.4494		1.3261	3.5457	3.9620	4.7908	4.9914	1.0679	2.3058	3.5188	4.2681	5.7190	6.0238
C4	2.7029	1.4494	1.3261		3.9620	3.5457	4.9914	4.7908	2.3058	1.0679	4.2681	3.5188	6.0238	5.7190
C5	1.4755	2.5128	3.5457	3.9620		2.3573	1.3552	2.3074	4.0833	4.9089	1.0772	3.3959	2.1763	3.3317
C6	1.4755	2.5128	3.9620	3.5457	2.3573		2.3074	1.3552	4.9089	4.0833	3.3959	1.0772	3.3317	2.1763
C7	2.2925	3.5787	4.7908	4.9914	1.3552	2.3074		1.4795	5.4111	5.8257	2.1845	3.3588	1.0769	2.2702
C8	2.2925	3.5787	4.9914	4.7908	2.3074	1.3552	1.4795		5.8257	5.4111	3.3588	2.1845	2.2702	1.0769
H9	3.5453	2.4255	1.0679	2.3058	4.0833	4.9089	5.4111	5.8257		3.1494	3.7737	5.3007	6.2377	6.8856
H10	3.5453	2.4255	2.3058	1.0679	4.9089	4.0833	5.8257	5.4111	3.1494		5.3007	3.7737	6.8856	6.2377
H11	2.2664	2.8916	3.5188	4.2681	1.0772	3.3959	2.1845	3.3588	3.7737	5.3007		4.3998	2.6521	4.3487
H12	2.2664	2.8916	4.2681	3.5188	3.3959	1.0772	3.3588	2.1845	5.3007	3.7737	4.3998		4.3487	2.6521
H13	3.3420	4.5917	5.7190	6.0238	2.1763	3.3317	1.0769	2.2702	6.2377	6.8856	2.6521	4.3487		2.6997
H14	3.3420	4.5917	6.0238	5.7190	3.3317	2.1763	2.2702	1.0769	6.8856	6.2377	4.3487	2.6521	2.6997

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.775	C1	C2	C4	152.775
C1	C5	C7	108.087	C1	C5	H11	124.475
C1	C6	C8	108.087	C1	C6	H12	124.475
C2	C1	C5	126.984	C2	C1	C6	126.984
C2	C3	C4	62.775	C2	C3	H9	148.608
C2	C4	C3	62.775	C2	C4	H10	148.608
C3	C2	C4	54.450	C3	C4	H10	148.617
C4	C3	H9	148.617	C5	C1	C6	106.032
C5	C7	C8	108.896	C5	C7	H13	126.595
C6	C8	C7	108.896	C6	C8	H14	126.595
C7	C5	H11	127.438	C7	C8	H14	124.509
C8	C6	H12	127.438	C8	C7	H13	124.509

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: CISD/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 C8H6 (Calicene)

using model chemistry: CISD/3-21G

States and conformations

All results from a given calculation for C₈H₆ (Calicene)