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	-307.439918
Energy at 298.15K	-307.444418
HF Energy	-306.309881
Nuclear repulsion energy	296.074436

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3296	3186
2	A₁	3241	3134
3	A₁	3217	3110
4	A₁	1809	1749
5	A₁	1542	1491
6	A₁	1493	1443
7	A₁	1399	1353
8	A₁	1199	1160
9	A₁	1060	1025
10	A₁	1015	981
11	A₁	937	906
12	A₁	866	838
13	A₁	476	460
14	A₂	864	835
15	A₂	850	821
16	A₂	679	657
17	A₂	555	537
18	A₂	209	202
19	B₁	853	825
20	B₁	725	701
21	B₁	665	643
22	B₁	580	561
23	B₁	395	382
24	B₁	122	118
25	B₂	3258	3150
26	B₂	3233	3126
27	B₂	3207	3101
28	B₂	1565	1513
29	B₂	1343	1299
30	B₂	1213	1173
31	B₂	1092	1056
32	B₂	1076	1041
33	B₂	909	879
34	B₂	815	788
35	B₂	482	466
36	B₂	139	134

Atom	y (Å)	z (Å)
C1	0.000	-0.049
C2	0.000	1.316
C3	0.675	2.604
C4	-0.675	2.604
C5	1.183	-0.922
C6	-1.183	-0.922
C7	0.736	-2.229
C8	-0.736	-2.229
H9	1.605	3.179
H10	-1.605	3.179
H11	2.221	-0.572
H12	-2.221	-0.572
H13	1.364	-3.127
H14	-1.364	-3.127

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3650	2.7381	2.7381	1.4700	1.4700	2.3003	2.3003	3.6051	3.6051	2.2817	2.2817	3.3660	3.3660
C2	1.3650		1.4548	1.4548	2.5307	2.5307	3.6200	3.6200	2.4591	2.4591	2.9146	2.9146	4.6469	4.6469
C3	2.7381	1.4548		1.3509	3.5620	3.9856	4.8334	5.0348	1.0927	2.3515	3.5319	4.2983	5.7719	6.0828
C4	2.7381	1.4548	1.3509		3.9856	3.5620	5.0348	4.8334	2.3515	1.0927	4.2983	3.5319	6.0828	5.7719
C5	1.4700	2.5307	3.5620	3.9856		2.3666	1.3819	2.3220	4.1220	4.9585	1.0952	3.4224	2.2125	3.3693
C6	1.4700	2.5307	3.9856	3.5620	2.3666		2.3220	1.3819	4.9585	4.1220	3.4224	1.0952	3.3693	2.2125
C7	2.3003	3.6200	4.8334	5.0348	1.3819	2.3220		1.4713	5.4772	5.8925	2.2256	3.3896	1.0959	2.2837
C8	2.3003	3.6200	5.0348	4.8334	2.3220	1.3819	1.4713		5.8925	5.4772	3.3896	2.2256	2.2837	1.0959
H9	3.6051	2.4591	1.0927	2.3515	4.1220	4.9585	5.4772	5.8925		3.2095	3.8008	5.3576	6.3100	6.9695
H10	3.6051	2.4591	2.3515	1.0927	4.9585	4.1220	5.8925	5.4772	3.2095		5.3576	3.8008	6.9695	6.3100
H11	2.2817	2.9146	3.5319	4.2983	1.0952	3.4224	2.2256	3.3896	3.8008	5.3576		4.4423	2.6948	4.4026
H12	2.2817	2.9146	4.2983	3.5319	3.4224	1.0952	3.3896	2.2256	5.3576	3.8008	4.4423		4.4026	2.6948
H13	3.3660	4.6469	5.7719	6.0828	2.2125	3.3693	1.0959	2.2837	6.3100	6.9695	2.6948	4.4026		2.7285
H14	3.3660	4.6469	6.0828	5.7719	3.3693	2.2125	2.2837	1.0959	6.9695	6.3100	4.4026	2.6948	2.7285

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.337	C1	C2	C4	152.337
C1	C5	C7	107.489	C1	C5	H11	124.979
C1	C6	C8	107.489	C1	C6	H12	124.979
C2	C1	C5	126.390	C2	C1	C6	126.390
C2	C3	C4	62.337	C2	C3	H9	149.400
C2	C4	C3	62.337	C2	C4	H10	149.400
C3	C2	C4	55.326	C3	C4	H10	148.263
C4	C3	H9	148.263	C5	C1	C6	107.220
C5	C7	C8	108.901	C5	C7	H13	126.098
C6	C8	C7	108.901	C6	C8	H14	126.098
C7	C5	H11	127.531	C7	C8	H14	125.002
C8	C6	H12	127.531	C8	C7	H13	125.002

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: MP4/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: MP4/cc-pVDZ

States and conformations

All results from a given calculation for C₈H₆ (Calicene)