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	-195.093636
Energy at 298.15K	-195.088160
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3206	3078	31.49
2	A'	3188	3062	8.28
3	A'	3122	2998	58.05
4	A'	3109	2986	22.59
5	A'	3059	2938	64.02
6	A'	1537	1476	0.58
7	A'	1513	1453	1.37
8	A'	1383	1328	1.39
9	A'	1262	1212	0.86
10	A'	1227	1178	0.31
11	A'	1142	1097	0.35
12	A'	1039	998	0.02
13	A'	990	950	2.42
14	A'	949	911	7.55
15	A'	916	879	1.01
16	A'	793	761	1.13
17	A'	779	748	6.66
18	A'	416	399	0.59
19	A"	3181	3055	28.84
20	A"	3104	2981	1.25
21	A"	3050	2929	52.59
22	A"	1511	1451	0.00
23	A"	1325	1272	3.72
24	A"	1276	1226	0.80
25	A"	1236	1187	0.05
26	A"	1136	1091	0.02
27	A"	1091	1048	3.10
28	A"	1067	1024	0.10
29	A"	1000	960	3.71
30	A"	943	906	0.10
31	A"	801	769	12.23
32	A"	687	660	0.03
33	A"	268	257	0.45

Atom	x (Å)	y (Å)	z (Å)
C1	-0.246	-0.538	0.766
C2	-0.246	-0.538	-0.766
C3	-0.246	0.996	0.783
C4	-0.246	0.996	-0.783
C5	0.943	-1.051	0.000
H6	-0.801	-1.174	1.450
H7	-0.801	-1.174	-1.450
H8	0.610	1.471	1.280
H9	0.610	1.471	-1.280
H10	-1.166	1.422	1.194
H11	-1.166	1.422	-1.194
H12	1.882	-0.497	0.000
H13	1.067	-2.132	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5323	1.5341	2.1801	1.5043	1.0866	2.3713	2.2428	2.9920	2.2070	2.9206	2.2621	2.2022
C2	1.5323		2.1801	1.5341	1.5043	2.3713	1.0866	2.9920	2.2428	2.9206	2.2070	2.2621	2.2022
C3	1.5341	2.1801		1.5660	2.4935	2.3375	3.1629	1.0972	2.2830	1.0940	2.2217	2.7148	3.4812
C4	2.1801	1.5341	1.5660		2.4935	3.1629	2.3375	2.2830	1.0972	2.2217	1.0940	2.7148	3.4812
C5	1.5043	1.5043	2.4935	2.4935		2.2708	2.2708	2.8477	2.8477	3.4625	3.4625	1.0911	1.0875
H6	1.0866	2.3713	2.3375	3.1629	2.2708		2.8993	3.0026	4.0542	2.6345	3.7233	3.1242	2.5507
H7	2.3713	1.0866	3.1629	2.3375	2.2708	2.8993		4.0542	3.0026	3.7233	2.6345	3.1242	2.5507
H8	2.2428	2.9920	1.0972	2.2830	2.8477	3.0026	4.0542		2.5596	1.7783	3.0453	2.6698	3.8502
H9	2.9920	2.2428	2.2830	1.0972	2.8477	4.0542	3.0026	2.5596		3.0453	1.7783	2.6698	3.8502
H10	2.2070	2.9206	1.0940	2.2217	3.4625	2.6345	3.7233	1.7783	3.0453		2.3878	3.7945	4.3634
H11	2.9206	2.2070	2.2217	1.0940	3.4625	3.7233	2.6345	3.0453	1.7783	2.3878		3.7945	4.3634
H12	2.2621	2.2621	2.7148	2.7148	1.0911	3.1242	3.1242	2.6698	2.6698	3.7945	3.7945		1.8272
H13	2.2022	2.2022	3.4812	3.4812	1.0875	2.5507	2.5507	3.8502	3.8502	4.3634	4.3634	1.8272

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	90.672	C1	C2	C5	59.406
C1	C2	H7	128.956	C1	C3	C4	89.328
C1	C3	H8	115.913	C1	C3	H10	113.174
C1	C5	C2	61.188	C1	C5	H12	120.443
C1	C5	H13	115.471	C2	C1	C3	90.672
C2	C1	C5	59.406	C2	C1	H6	128.956
C2	C4	C3	89.328	C2	C4	H9	115.913
C2	C4	H11	113.174	C2	C5	H12	120.443
C2	C5	H13	115.471	C3	C1	C5	110.284
C3	C1	H6	125.343	C3	C4	H9	116.950
C3	C4	H11	112.074	C4	C2	C5	110.284
C4	C2	H7	125.343	C4	C3	H8	116.950
C4	C3	H10	112.074	C5	C1	H6	121.638
C5	C2	H7	121.638	H8	C3	H10	108.517
H9	C4	H11	108.517	H12	C5	H13	113.967

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

using model chemistry: G3B3

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	ESP
1	C	-0.113	-0.021	0.001
2	C	-0.113	-0.021	0.001
3	C	-0.276	-0.043	-0.160
4	C	-0.276	-0.372	-0.160
5	C	-0.317	-0.043	-0.456
6	H	0.131	0.055	0.069
7	H	0.131	0.055	0.069
8	H	0.133	0.027	0.075
9	H	0.133	0.029	0.075
10	H	0.141	0.145	0.073
11	H	0.141	0.131	0.073
12	H	0.140	0.029	0.167
13	H	0.147	0.027	0.171

	x	y	z	Total
	-0.260	-0.080	0.000	0.272
CHELPG	0.003	0.000	-0.209	0.209
AIM
ESP	-0.219	-0.091	0.000	0.237

<r²>	98.377
(<r²>)^1/2	9.918

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

using model chemistry: G3B3

States and conformations

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