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	-307.401607
Energy at 298.15K
HF Energy	-306.311574
Nuclear repulsion energy	299.718566

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3375	3170	13.66
2	A₁	3307	3106	13.81
3	A₁	3284	3084	4.19
4	A₁	1852	1740	640.94
5	A₁	1578	1482	70.08
6	A₁	1513	1421	43.48
7	A₁	1440	1352	101.58
8	A₁	1236	1161	38.52
9	A₁	1102	1035	15.38
10	A₁	1054	990	8.17
11	A₁	972	913	9.73
12	A₁	896	841	42.33
13	A₁	491	462	0.24
14	A₂	863	811	0.00
15	A₂	812	762	0.00
16	A₂	653	613	0.00
17	A₂	531	498	0.00
18	A₂	200	188	0.00
19	B₁	833	782	2.03
20	B₁	696	654	181.30
21	B₁	637	598	7.55
22	B₁	476	447	8.13
23	B₁	179	168	11.40
24	B₁	369i	347i	0.04
25	B₂	3338	3135	8.24
26	B₂	3298	3097	22.33
27	B₂	3275	3076	0.57
28	B₂	1581	1485	3.37
29	B₂	1381	1297	0.11
30	B₂	1260	1184	1.43
31	B₂	1141	1072	9.55
32	B₂	1112	1045	11.33
33	B₂	965	907	8.76
34	B₂	838	787	1.61
35	B₂	497	467	1.07
36	B₂	146	137	1.60

Atom	y (Å)	z (Å)
C1	0.000	-0.048
C2	0.000	1.306
C3	0.668	2.568
C4	-0.668	2.568
C5	1.170	-0.906
C6	-1.170	-0.906
C7	0.724	-2.205
C8	-0.724	-2.205
H9	1.584	3.133
H10	-1.584	3.133
H11	2.195	-0.562
H12	-2.195	-0.562
H13	1.346	-3.089
H14	-1.346	-3.089

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3543	2.7007	2.7007	1.4509	1.4509	2.2751	2.2751	3.5538	3.5538	2.2540	2.2540	3.3249	3.3249
C2	1.3543		1.4283	1.4283	2.5023	2.5023	3.5849	3.5849	2.4180	2.4180	2.8822	2.8822	4.5960	4.5960
C3	2.7007	1.4283		1.3363	3.5102	3.9306	4.7737	4.9724	1.0757	2.3215	3.4831	4.2423	5.6974	6.0048
C4	2.7007	1.4283	1.3363		3.9306	3.5102	4.9724	4.7737	2.3215	1.0757	4.2423	3.4831	6.0048	5.6974
C5	1.4509	2.5023	3.5102	3.9306		2.3410	1.3737	2.2975	4.0600	4.8885	1.0801	3.3825	2.1899	3.3313
C6	1.4509	2.5023	3.9306	3.5102	2.3410		2.2975	1.3737	4.8885	4.0600	3.3825	1.0801	3.3313	2.1899
C7	2.2751	3.5849	4.7737	4.9724	1.3737	2.2975		1.4487	5.4069	5.8158	2.2045	3.3494	1.0803	2.2510
C8	2.2751	3.5849	4.9724	4.7737	2.2975	1.3737	1.4487		5.8158	5.4069	3.3494	2.2045	2.2510	1.0803
H9	3.5538	2.4180	1.0757	2.3215	4.0600	4.8885	5.4069	5.8158		3.1672	3.7457	5.2851	6.2263	6.8770
H10	3.5538	2.4180	2.3215	1.0757	4.8885	4.0600	5.8158	5.4069	3.1672		5.2851	3.7457	6.8770	6.2263
H11	2.2540	2.8822	3.4831	4.2423	1.0801	3.3825	2.2045	3.3494	3.7457	5.2851		4.3892	2.6649	4.3494
H12	2.2540	2.8822	4.2423	3.4831	3.3825	1.0801	3.3494	2.2045	5.2851	3.7457	4.3892		4.3494	2.6649
H13	3.3249	4.5960	5.6974	6.0048	2.1899	3.3313	1.0803	2.2510	6.2263	6.8770	2.6649	4.3494		2.6920
H14	3.3249	4.5960	6.0048	5.6974	3.3313	2.1899	2.2510	1.0803	6.8770	6.2263	4.3494	2.6649	2.6920

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.110	C1	C2	C4	152.110
C1	C5	C7	107.274	C1	C5	H11	125.242
C1	C6	C8	107.274	C1	C6	H12	125.242
C2	C1	C5	126.224	C2	C1	C6	126.224
C2	C3	C4	62.110	C2	C3	H9	149.563
C2	C4	C3	62.110	C2	C4	H10	149.563
C3	C2	C4	55.779	C3	C4	H10	148.327
C4	C3	H9	148.327	C5	C1	C6	107.552
C5	C7	C8	108.950	C5	C7	H13	125.920
C6	C8	C7	108.950	C6	C8	H14	125.920
C7	C5	H11	127.485	C7	C8	H14	125.130
C8	C6	H12	127.485	C8	C7	H13	125.130

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: MP2=FULL/6-31+G**

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=FULL/6-31+G**

States and conformations

All results from a given calculation for C₈H₆ (Calicene)