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	-307.769999
Energy at 298.15K	-307.774692
HF Energy	-307.527462
Nuclear repulsion energy	297.553218

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3361	3361	5.19
2	A₁	3274	3274	23.37
3	A₁	3246	3246	6.47
4	A₁	1831	1831	511.70
5	A₁	1558	1558	62.68
6	A₁	1509	1509	50.17
7	A₁	1426	1426	84.88
8	A₁	1218	1218	31.45
9	A₁	1117	1117	6.99
10	A₁	1034	1034	11.55
11	A₁	971	971	4.69
12	A₁	901	901	48.62
13	A₁	489	489	0.83
14	A₂	887	887	0.00
15	A₂	881	881	0.00
16	A₂	703	703	0.00
17	A₂	590	590	0.00
18	A₂	212	212	0.00
19	B₁	883	883	0.17
20	B₁	742	742	110.19
21	B₁	664	664	61.00
22	B₁	622	622	4.19
23	B₁	392	392	6.61
24	B₁	139	139	5.49
25	B₂	3320	3320	4.80
26	B₂	3262	3262	34.60
27	B₂	3237	3237	0.70
28	B₂	1587	1587	0.25
29	B₂	1364	1364	0.00
30	B₂	1249	1249	0.81
31	B₂	1132	1132	22.75
32	B₂	1126	1126	2.33
33	B₂	930	930	4.10
34	B₂	859	859	1.43
35	B₂	498	498	1.17
36	B₂	152	152	1.49

Atom	y (Å)	z (Å)
C1	0.000	-0.044
C2	0.000	1.307
C3	0.672	2.595
C4	-0.672	2.595
C5	1.179	-0.920
C6	-1.179	-0.920
C7	0.733	-2.219
C8	-0.733	-2.219
H9	1.586	3.162
H10	-1.586	3.162
H11	2.205	-0.576
H12	-2.205	-0.576
H13	1.351	-3.108
H14	-1.351	-3.108

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3519	2.7234	2.7234	1.4684	1.4684	2.2951	2.2951	3.5771	3.5771	2.2683	2.2683	3.3485	3.3485
C2	1.3519		1.4520	1.4520	2.5202	2.5202	3.6022	3.6022	2.4400	2.4400	2.9001	2.9001	4.6178	4.6178
C3	2.7234	1.4520		1.3430	3.5514	3.9722	4.8146	5.0149	1.0757	2.3273	3.5223	4.2814	5.7434	6.0512
C4	2.7234	1.4520	1.3430		3.9722	3.5514	5.0149	4.8146	2.3273	1.0757	4.2814	3.5223	6.0512	5.7434
C5	1.4684	2.5202	3.5514	3.9722		2.3574	1.3734	2.3114	4.1024	4.9300	1.0826	3.4013	2.1948	3.3449
C6	1.4684	2.5202	3.9722	3.5514	2.3574		2.3114	1.3734	4.9300	4.1024	3.4013	1.0826	3.3449	2.1948
C7	2.2951	3.6022	4.8146	5.0149	1.3734	2.3114		1.4662	5.4484	5.8596	2.2062	3.3665	1.0828	2.2661
C8	2.2951	3.6022	5.0149	4.8146	2.3114	1.3734	1.4662		5.8596	5.4484	3.3665	2.2062	2.2661	1.0828
H9	3.5771	2.4400	1.0757	2.3273	4.1024	4.9300	5.4484	5.8596		3.1713	3.7890	5.3238	6.2745	6.9239
H10	3.5771	2.4400	2.3273	1.0757	4.9300	4.1024	5.8596	5.4484	3.1713		5.3238	3.7890	6.9239	6.2745
H11	2.2683	2.9001	3.5223	4.2814	1.0826	3.4013	2.2062	3.3665	3.7890	5.3238		4.4103	2.6722	4.3658
H12	2.2683	2.9001	4.2814	3.5223	3.4013	1.0826	3.3665	2.2062	5.3238	3.7890	4.4103		4.3658	2.6722
H13	3.3485	4.6178	5.7434	6.0512	2.1948	3.3449	1.0828	2.2661	6.2745	6.9239	2.6722	4.3658		2.7027
H14	3.3485	4.6178	6.0512	5.7434	3.3449	2.1948	2.2661	1.0828	6.9239	6.2745	4.3658	2.6722	2.7027

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.453	C1	C2	C4	152.453
C1	C5	C7	107.679	C1	C5	H11	124.858
C1	C6	C8	107.679	C1	C6	H12	124.858
C2	C1	C5	126.611	C2	C1	C6	126.611
C2	C3	C4	62.453	C2	C3	H9	149.361
C2	C4	C3	62.453	C2	C4	H10	149.361
C3	C2	C4	55.094	C3	C4	H10	148.186
C4	C3	H9	148.186	C5	C1	C6	106.779
C5	C7	C8	108.932	C5	C7	H13	126.247
C6	C8	C7	108.932	C6	C8	H14	126.247
C7	C5	H11	127.463	C7	C8	H14	124.822
C8	C6	H12	127.463	C8	C7	H13	124.822

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: B2PLYP=FULL/6-31G

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: B2PLYP=FULL/6-31G

States and conformations

All results from a given calculation for C₈H₆ (Calicene)