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	-307.342826
Energy at 298.15K	-307.347413
HF Energy	-306.311826
Nuclear repulsion energy	297.347291

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3327	3169	13.90
2	A₁	3273	3118	12.24
3	A₁	3250	3095	4.06
4	A₁	1846	1758	568.43
5	A₁	1556	1482	56.66
6	A₁	1500	1429	45.41
7	A₁	1414	1347	88.10
8	A₁	1220	1162	30.19
9	A₁	1066	1015	14.89
10	A₁	1036	987	9.80
11	A₁	947	902	12.34
12	A₁	877	836	32.61
13	A₁	484	461	0.28
14	A₂	887	845	0.00
15	A₂	860	819	0.00
16	A₂	678	645	0.00
17	A₂	564	537	0.00
18	A₂	208	198	0.00
19	B₁	857	816	0.35
20	B₁	731	696	98.69
21	B₁	684	651	22.54
22	B₁	591	563	3.03
23	B₁	407	388	8.43
24	B₁	122	116	5.81
25	B₂	3290	3134	8.74
26	B₂	3265	3110	19.30
27	B₂	3240	3086	1.35
28	B₂	1568	1493	0.93
29	B₂	1363	1298	0.01
30	B₂	1226	1168	0.83
31	B₂	1109	1056	9.82
32	B₂	1081	1029	9.79
33	B₂	929	885	9.14
34	B₂	822	783	1.34
35	B₂	489	466	1.28
36	B₂	141	134	1.56

Atom	y (Å)	z (Å)
C1	0.000	-0.052
C2	0.000	1.311
C3	0.675	2.589
C4	-0.675	2.589
C5	1.179	-0.913
C6	-1.179	-0.913
C7	0.730	-2.220
C8	-0.730	-2.220
H9	1.601	3.164
H10	-1.601	3.164
H11	2.214	-0.565
H12	-2.214	-0.565
H13	1.359	-3.114
H14	-1.359	-3.114

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3627	2.7258	2.7258	1.4600	1.4600	2.2879	2.2879	3.5919	3.5919	2.2728	2.2728	3.3505	3.3505
C2	1.3627		1.4453	1.4453	2.5174	2.5174	3.6058	3.6058	2.4486	2.4486	2.9020	2.9020	4.6293	4.6293
C3	2.7258	1.4453		1.3493	3.5387	3.9627	4.8097	5.0102	1.0902	2.3473	3.5098	4.2772	5.7445	6.0552
C4	2.7258	1.4453	1.3493		3.9627	3.5387	5.0102	4.8097	2.3473	1.0902	4.2772	3.5098	6.0552	5.7445
C5	1.4600	2.5174	3.5387	3.9627		2.3572	1.3818	2.3127	4.0988	4.9345	1.0926	3.4106	2.2083	3.3589
C6	1.4600	2.5174	3.9627	3.5387	2.3572		2.3127	1.3818	4.9345	4.0988	3.4106	1.0926	3.3589	2.2083
C7	2.2879	3.6058	4.8097	5.0102	1.3818	2.3127		1.4591	5.4538	5.8666	2.2234	3.3771	1.0933	2.2716
C8	2.2879	3.6058	5.0102	4.8097	2.3127	1.3818	1.4591		5.8666	5.4538	3.3771	2.2234	2.2716	1.0933
H9	3.5919	2.4486	1.0902	2.3473	4.0988	4.9345	5.4538	5.8666		3.2026	3.7785	5.3347	6.2826	6.9407
H10	3.5919	2.4486	2.3473	1.0902	4.9345	4.0988	5.8666	5.4538	3.2026		5.3347	3.7785	6.9407	6.2826
H11	2.2728	2.9020	3.5098	4.2772	1.0926	3.4106	2.2234	3.3771	3.7785	5.3347		4.4282	2.6891	4.3891
H12	2.2728	2.9020	4.2772	3.5098	3.4106	1.0926	3.3771	2.2234	5.3347	3.7785	4.4282		4.3891	2.6891
H13	3.3505	4.6293	5.7445	6.0552	2.2083	3.3589	1.0933	2.2716	6.2826	6.9407	2.6891	4.3891		2.7173
H14	3.3505	4.6293	6.0552	5.7445	3.3589	2.2083	2.2716	1.0933	6.9407	6.2826	4.3891	2.6891	2.7173

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.175	C1	C2	C4	152.175
C1	C5	C7	107.207	C1	C5	H11	125.231
C1	C6	C8	107.207	C1	C6	H12	125.231
C2	C1	C5	126.171	C2	C1	C6	126.171
C2	C3	C4	62.175	C2	C3	H9	149.612
C2	C4	C3	62.175	C2	C4	H10	149.612
C3	C2	C4	55.650	C3	C4	H10	148.213
C4	C3	H9	148.213	C5	C1	C6	107.657
C5	C7	C8	108.965	C5	C7	H13	125.908
C6	C8	C7	108.965	C6	C8	H14	125.908
C7	C5	H11	127.563	C7	C8	H14	125.127
C8	C6	H12	127.563	C8	C7	H13	125.127

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: MP2/cc-pVDZ

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: MP2/cc-pVDZ

States and conformations

All results from a given calculation for C₈H₆ (Calicene)