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	-233.216665
Energy at 298.15K	-233.224998
Nuclear repulsion energy	220.820948

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3070	2936	0.00
2	A_g	1785	1707	0.00
3	A_g	1482	1418	0.00
4	A_g	1208	1155	0.00
5	A_g	896	857	0.00
6	A_g	693	663	0.00
7	A_u	3111	2976	0.00
8	A_u	1144	1094	0.00
9	A_u	994	951	0.00
10	A_u	210	200	0.00
11	B_1g	3061	2928	0.00
12	B_1g	1460	1397	0.00
13	B_1g	1308	1251	0.00
14	B_1g	1157	1106	0.00
15	B_1g	797	762	0.00
16	B_1u	3124	2988	100.10
17	B_1u	1089	1042	2.88
18	B_1u	820	784	0.00
19	B_1u	85	81	16.76
20	B_2g	3125	2989	0.00
21	B_2g	1051	1006	0.00
22	B_2g	745	713	0.00
23	B_2u	3063	2930	106.52
24	B_2u	1464	1400	0.34
25	B_2u	1219	1166	21.28
26	B_2u	914	875	0.82
27	B_2u	409	391	7.54
28	B_3g	3112	2977	0.00
29	B_3g	1167	1117	0.00
30	B_3g	1054	1008	0.00
31	B_3g	395	378	0.00
32	B_3u	3065	2932	175.64
33	B_3u	1483	1419	2.11
34	B_3u	1295	1239	0.49
35	B_3u	1200	1148	0.42
36	B_3u	844	807	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.658	0.000
C2	0.000	-0.658	0.000
C3	1.515	-0.796	0.000
C4	1.515	0.796	0.000
C5	-1.515	0.796	0.000
C6	-1.515	-0.796	0.000
H7	-1.967	-1.247	0.889
H8	-1.967	-1.247	-0.889
H9	-1.967	1.247	0.889
H10	-1.967	1.247	-0.889
H11	1.967	-1.247	0.889
H12	1.967	-1.247	-0.889
H13	1.967	1.247	0.889
H14	1.967	1.247	-0.889

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3167	2.1003	1.5213	1.5213	2.1003	2.8792	2.8792	2.2372	2.2372	2.8792	2.8792	2.2372	2.2372
C2	1.3167		1.5213	2.1003	2.1003	1.5213	2.2372	2.2372	2.8792	2.8792	2.2372	2.2372	2.8792	2.8792
C3	2.1003	1.5213		1.5926	3.4230	3.0300	3.6215	3.6215	4.1338	4.1338	1.0945	1.0945	2.2739	2.2739
C4	1.5213	2.1003	1.5926		3.0300	3.4230	4.1338	4.1338	3.6215	3.6215	2.2739	2.2739	1.0945	1.0945
C5	1.5213	2.1003	3.4230	3.0300		1.5926	2.2739	2.2739	1.0945	1.0945	4.1338	4.1338	3.6215	3.6215
C6	2.1003	1.5213	3.0300	3.4230	1.5926		1.0945	1.0945	2.2739	2.2739	3.6215	3.6215	4.1338	4.1338
H7	2.8792	2.2372	3.6215	4.1338	2.2739	1.0945		1.7781	2.4947	3.0635	3.9333	4.3165	4.6577	4.9855
H8	2.8792	2.2372	3.6215	4.1338	2.2739	1.0945	1.7781		3.0635	2.4947	4.3165	3.9333	4.9855	4.6577
H9	2.2372	2.8792	4.1338	3.6215	1.0945	2.2739	2.4947	3.0635		1.7781	4.6577	4.9855	3.9333	4.3165
H10	2.2372	2.8792	4.1338	3.6215	1.0945	2.2739	3.0635	2.4947	1.7781		4.9855	4.6577	4.3165	3.9333
H11	2.8792	2.2372	1.0945	2.2739	4.1338	3.6215	3.9333	4.3165	4.6577	4.9855		1.7781	2.4947	3.0635
H12	2.8792	2.2372	1.0945	2.2739	4.1338	3.6215	4.3165	3.9333	4.9855	4.6577	1.7781		3.0635	2.4947
H13	2.2372	2.8792	2.2739	1.0945	3.6215	4.1338	4.6577	4.9855	3.9333	4.3165	2.4947	3.0635		1.7781
H14	2.2372	2.8792	2.2739	1.0945	3.6215	4.1338	4.9855	4.6577	4.3165	3.9333	3.0635	2.4947	1.7781

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.202	C1	C2	C6	95.202
C1	C4	C3	84.798	C1	C4	H13	116.637
C1	C4	H14	116.637	C1	C5	C6	84.798
C1	C5	H9	116.637	C1	C5	H10	116.637
C2	C1	C4	95.202	C2	C1	C5	95.202
C2	C3	C4	84.798	C2	C3	H11	116.637
C2	C3	H12	116.637	C2	C6	C5	84.798
C2	C6	H7	116.637	C2	C6	H8	116.637
C3	C2	C6	169.595	C3	C4	H13	114.339
C3	C4	H14	114.339	C4	C1	C5	169.595
C4	C3	H11	114.339	C4	C3	H12	114.339
C5	C6	H7	114.339	C5	C6	H8	114.339
C6	C5	H9	114.339	C6	C5	H10	114.339
H7	C6	H8	108.644	H9	C5	H10	108.644
H11	C3	H12	108.644	H13	C4	H14	108.644

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

using model chemistry: B1B95/6-31+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

Number	Element	Mulliken
1	C	0.477
2	C	0.477
3	C	-0.558
4	C	-0.558
5	C	-0.558
6	C	-0.558
7	H	0.160
8	H	0.160
9	H	0.160
10	H	0.160
11	H	0.160
12	H	0.160
13	H	0.160
14	H	0.160

<r²>	148.034
(<r²>)^1/2	12.167

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

using model chemistry: B1B95/6-31+G**

States and conformations

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