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	-195.125873
Energy at 298.15K	-195.120474
HF Energy	-195.295843
Nuclear repulsion energy	175.790653

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3197	3085	28.12
2	A'	3180	3068	6.53
3	A'	3112	3003	49.60
4	A'	3097	2989	22.09
5	A'	3047	2940	60.76
6	A'	1507	1454	0.77
7	A'	1484	1433	1.17
8	A'	1367	1319	1.42
9	A'	1244	1200	0.77
10	A'	1216	1173	0.23
11	A'	1134	1094	0.44
12	A'	1031	995	0.07
13	A'	984	949	2.47
14	A'	945	912	6.33
15	A'	909	877	0.45
16	A'	782	755	0.61
17	A'	779	752	6.25
18	A'	414	400	0.50
19	A"	3172	3061	26.02
20	A"	3093	2985	1.10
21	A"	3038	2932	49.37
22	A"	1482	1430	0.00
23	A"	1308	1262	3.13
24	A"	1263	1218	0.41
25	A"	1225	1182	0.02
26	A"	1125	1086	0.00
27	A"	1085	1047	2.60
28	A"	1064	1026	0.11
29	A"	995	960	2.94
30	A"	937	904	0.10
31	A"	799	771	10.61
32	A"	686	662	0.00
33	A"	269	259	0.40

Atom	x (Å)	y (Å)	z (Å)
C1	-0.246	-0.539	0.765
C2	-0.246	-0.539	-0.765
C3	-0.246	0.995	0.783
C4	-0.246	0.995	-0.783
C5	0.944	-1.047	0.000
H6	-0.796	-1.175	1.449
H7	-0.796	-1.175	-1.449
H8	0.608	1.468	1.281
H9	0.608	1.468	-1.281
H10	-1.165	1.421	1.193
H11	-1.165	1.421	-1.193
H12	1.878	-0.488	0.000
H13	1.072	-2.125	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5302	1.5341	2.1797	1.5029	1.0836	2.3682	2.2411	2.9904	2.2064	2.9187	2.2584	2.1996
C2	1.5302		2.1797	1.5341	1.5029	2.3682	1.0836	2.9904	2.2411	2.9187	2.2064	2.2584	2.1996
C3	1.5341	2.1797		1.5669	2.4896	2.3354	3.1614	1.0954	2.2834	1.0923	2.2207	2.7066	3.4763
C4	2.1797	1.5341	1.5669		2.4896	3.1614	2.3354	2.2834	1.0954	2.2207	1.0923	2.7066	3.4763
C5	1.5029	1.5029	2.4896	2.4896		2.2673	2.2673	2.8421	2.8421	3.4581	3.4581	1.0889	1.0855
H6	1.0836	2.3682	2.3354	3.1614	2.2673		2.8977	2.9973	4.0505	2.6346	3.7222	3.1178	2.5477
H7	2.3682	1.0836	3.1614	2.3354	2.2673	2.8977		4.0505	2.9973	3.7222	2.6346	3.1178	2.5477
H8	2.2411	2.9904	1.0954	2.2834	2.8421	2.9973	4.0505		2.5616	1.7753	3.0436	2.6609	3.8424
H9	2.9904	2.2411	2.2834	1.0954	2.8421	4.0505	2.9973	2.5616		3.0436	1.7753	2.6609	3.8424
H10	2.2064	2.9187	1.0923	2.2207	3.4581	2.6346	3.7222	1.7753	3.0436		2.3858	3.7851	4.3589
H11	2.9187	2.2064	2.2207	1.0923	3.4581	3.7222	2.6346	3.0436	1.7753	2.3858		3.7851	4.3589
H12	2.2584	2.2584	2.7066	2.7066	1.0889	3.1178	3.1178	2.6609	2.6609	3.7851	3.7851		1.8242
H13	2.1996	2.1996	3.4763	3.4763	1.0855	2.5477	2.5477	3.8424	3.8424	4.3589	4.3589	1.8242

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	90.745	C1	C2	C5	59.438
C1	C2	H7	129.141	C1	C3	C4	89.255
C1	C3	H8	115.906	C1	C3	H10	113.266
C1	C5	C2	61.123	C1	C5	H12	120.386
C1	C5	H13	115.513	C2	C1	C3	90.745
C2	C1	C5	59.438	C2	C1	H6	129.141
C2	C4	C3	89.255	C2	C4	H9	115.906
C2	C4	H11	113.266	C2	C5	H12	120.386
C2	C5	H13	115.513	C3	C1	C5	110.229
C3	C1	H6	125.342	C3	C4	H9	117.033
C3	C4	H11	112.025	C4	C2	C5	110.229
C4	C2	H7	125.342	C4	C3	H8	117.033
C4	C3	H10	112.025	C5	C1	H6	121.562
C5	C2	H7	121.562	H8	C3	H10	108.476
H9	C4	H11	108.476	H12	C5	H13	114.012

All results from a given calculation for C₅H₈ (Bicyclo[2.1.0]pentane)

using model chemistry: G4

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	-0.028
2	C	-0.028
3	C	-0.219
4	C	-0.219
5	C	-0.263
6	H	0.081
7	H	0.081
8	H	0.093
9	H	0.093
10	H	0.101
11	H	0.101
12	H	0.100
13	H	0.107

	x	y	z	Total
	-0.238	-0.087	0.000	0.253
CHELPG
AIM
ESP

<r²>	98.211
(<r²>)^1/2	9.910

All results from a given calculation for C5H8 (Bicyclo[2.1.0]pentane)

using model chemistry: G4

States and conformations

All results from a given calculation for C₅H₈ (Bicyclo[2.1.0]pentane)