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	-230.414491
Energy at 298.15K	-230.423299
Nuclear repulsion energy	218.556910

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3251	2935	0.00
2	A_g	1898	1713	0.00
3	A_g	1640	1480	0.00
4	A_g	1321	1193	0.00
5	A_g	881	795	0.00
6	A_g	663	598	0.00
7	A_u	3292	2972	0.00
8	A_u	1258	1136	0.00
9	A_u	1079	974	0.00
10	A_u	237	214	0.00
11	B_1g	3239	2923	0.00
12	B_1g	1620	1462	0.00
13	B_1g	1373	1239	0.00
14	B_1g	1203	1086	0.00
15	B_1g	884	798	0.00
16	B_1u	3309	2987	87.13
17	B_1u	1216	1098	1.80
18	B_1u	872	787	0.35
19	B_1u	202	182	22.57
20	B_2g	3309	2987	0.00
21	B_2g	1165	1052	0.00
22	B_2g	802	724	0.00
23	B_2u	3240	2925	82.29
24	B_2u	1622	1464	0.02
25	B_2u	1351	1220	29.88
26	B_2u	1030	930	0.16
27	B_2u	416	376	9.81
28	B_3g	3294	2973	0.00
29	B_3g	1293	1167	0.00
30	B_3g	1155	1043	0.00
31	B_3g	461	416	0.00
32	B_3u	3248	2931	109.44
33	B_3u	1637	1477	2.58
34	B_3u	1314	1186	1.91
35	B_3u	1282	1157	4.63
36	B_3u	805	727	1.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.653	0.000
C2	0.000	-0.653	0.000
C3	1.542	-0.816	0.000
C4	1.542	0.816	0.000
C5	-1.542	0.816	0.000
C6	-1.542	-0.816	0.000
H7	-1.972	-1.252	0.890
H8	-1.972	-1.252	-0.890
H9	-1.972	1.252	0.890
H10	-1.972	1.252	-0.890
H11	1.972	-1.252	0.890
H12	1.972	-1.252	-0.890
H13	1.972	1.252	0.890
H14	1.972	1.252	-0.890

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3056	2.1291	1.5504	1.5504	2.1291	2.8823	2.8823	2.2448	2.2448	2.8823	2.8823	2.2448	2.2448
C2	1.3056		1.5504	2.1291	2.1291	1.5504	2.2448	2.2448	2.8823	2.8823	2.2448	2.2448	2.8823	2.8823
C3	2.1291	1.5504		1.6310	3.4884	3.0837	3.6507	3.6507	4.1727	4.1727	1.0806	1.0806	2.2915	2.2915
C4	1.5504	2.1291	1.6310		3.0837	3.4884	4.1727	4.1727	3.6507	3.6507	2.2915	2.2915	1.0806	1.0806
C5	1.5504	2.1291	3.4884	3.0837		1.6310	2.2915	2.2915	1.0806	1.0806	4.1727	4.1727	3.6507	3.6507
C6	2.1291	1.5504	3.0837	3.4884	1.6310		1.0806	1.0806	2.2915	2.2915	3.6507	3.6507	4.1727	4.1727
H7	2.8823	2.2448	3.6507	4.1727	2.2915	1.0806		1.7806	2.5036	3.0722	3.9434	4.3268	4.6710	4.9989
H8	2.8823	2.2448	3.6507	4.1727	2.2915	1.0806	1.7806		3.0722	2.5036	4.3268	3.9434	4.9989	4.6710
H9	2.2448	2.8823	4.1727	3.6507	1.0806	2.2915	2.5036	3.0722		1.7806	4.6710	4.9989	3.9434	4.3268
H10	2.2448	2.8823	4.1727	3.6507	1.0806	2.2915	3.0722	2.5036	1.7806		4.9989	4.6710	4.3268	3.9434
H11	2.8823	2.2448	1.0806	2.2915	4.1727	3.6507	3.9434	4.3268	4.6710	4.9989		1.7806	2.5036	3.0722
H12	2.8823	2.2448	1.0806	2.2915	4.1727	3.6507	4.3268	3.9434	4.9989	4.6710	1.7806		3.0722	2.5036
H13	2.2448	2.8823	2.2915	1.0806	3.6507	4.1727	4.6710	4.9989	3.9434	4.3268	2.5036	3.0722		1.7806
H14	2.2448	2.8823	2.2915	1.0806	3.6507	4.1727	4.9989	4.6710	4.3268	3.9434	3.0722	2.5036	1.7806

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	96.024	C1	C2	C6	96.024
C1	C4	C3	83.976	C1	C4	H13	115.976
C1	C4	H14	115.976	C1	C5	C6	83.976
C1	C5	H9	115.976	C1	C5	H10	115.976
C2	C1	C4	96.024	C2	C1	C5	96.024
C2	C3	C4	83.976	C2	C3	H11	115.976
C2	C3	H12	115.976	C2	C6	C5	83.976
C2	C6	H7	115.976	C2	C6	H8	115.976
C3	C2	C6	167.951	C3	C4	H13	113.811
C3	C4	H14	113.811	C4	C1	C5	167.951
C4	C3	H11	113.811	C4	C3	H12	113.811
C5	C6	H7	113.811	C5	C6	H8	113.811
C6	C5	H9	113.811	C6	C5	H10	113.811
H7	C6	H8	110.947	H9	C5	H10	110.947
H11	C3	H12	110.947	H13	C4	H14	110.947

All results from a given calculation for C₆H₈ (Bicyclo[2.2.0]hex-1(4)-ene)

using model chemistry: HF/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

Number	Element	Mulliken	CHELPG
1	C	-0.080	-0.056
2	C	-0.080	0.051
3	C	-0.400	0.051
4	C	-0.400	-0.056
5	C	-0.400	0.051
6	C	-0.400	0.051
7	H	0.220	-0.055
8	H	0.220	0.051
9	H	0.220	0.051
10	H	0.220	-0.091
11	H	0.220	-0.091
12	H	0.220	-0.056
13	H	0.220	0.051
14	H	0.220	0.051

<r²>	151.060
(<r²>)^1/2	12.291

All results from a given calculation for C6H8 (Bicyclo[2.2.0]hex-1(4)-ene)

using model chemistry: HF/3-21G*

States and conformations

All results from a given calculation for C₆H₈ (Bicyclo[2.2.0]hex-1(4)-ene)