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	-195.280229
Energy at 298.15K	-195.289380
Nuclear repulsion energy	175.633551

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3205	3070	31.19
2	A'	3188	3054	8.54
3	A'	3121	2990	57.99
4	A'	3110	2979	22.56
5	A'	3058	2930	64.10
6	A'	1537	1472	0.58
7	A'	1513	1449	1.36
8	A'	1383	1325	1.40
9	A'	1261	1208	0.86
10	A'	1227	1175	0.31
11	A'	1142	1094	0.36
12	A'	1039	996	0.02
13	A'	989	948	2.45
14	A'	949	909	7.57
15	A'	915	876	0.98
16	A'	793	760	1.15
17	A'	778	745	6.62
18	A'	415	398	0.59
19	A"	3180	3047	28.84
20	A"	3103	2973	1.23
21	A"	3050	2922	52.61
22	A"	1511	1448	0.00
23	A"	1324	1269	3.74
24	A"	1277	1223	0.79
25	A"	1236	1184	0.05
26	A"	1136	1089	0.02
27	A"	1091	1045	3.08
28	A"	1067	1022	0.11
29	A"	1000	958	3.78
30	A"	943	904	0.09
31	A"	800	767	12.17
32	A"	687	658	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	1.883	-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		1.5322	1.5341	2.1801	1.5043	1.0866	2.3713	2.2428	2.9921	2.2070	2.9205	2.2621	2.2022
C2	1.5322		2.1801	1.5341	1.5043	2.3713	1.0866	2.9921	2.2428	2.9205	2.2070	2.2621	2.2022
C3	1.5341	2.1801		1.5661	2.4936	2.3374	3.1630	1.0972	2.2832	1.0940	2.2217	2.7150	3.4813
C4	2.1801	1.5341	1.5661		2.4936	3.1630	2.3374	2.2832	1.0972	2.2217	1.0940	2.7150	3.4813
C5	1.5043	1.5043	2.4936	2.4936		2.2707	2.2707	2.8480	2.8480	3.4626	3.4626	1.0911	1.0875
H6	1.0866	2.3713	2.3374	3.1630	2.2707		2.8994	3.0025	4.0543	2.6344	3.7233	3.1241	2.5506
H7	2.3713	1.0866	3.1630	2.3374	2.2707	2.8994		4.0543	3.0025	3.7233	2.6344	3.1241	2.5506
H8	2.2428	2.9921	1.0972	2.2832	2.8480	3.0025	4.0543		2.5601	1.7783	3.0454	2.6703	3.8505
H9	2.9921	2.2428	2.2832	1.0972	2.8480	4.0543	3.0025	2.5601		3.0454	1.7783	2.6703	3.8505
H10	2.2070	2.9205	1.0940	2.2217	3.4626	2.6344	3.7233	1.7783	3.0454		2.3876	3.7947	4.3634
H11	2.9205	2.2070	2.2217	1.0940	3.4626	3.7233	2.6344	3.0454	1.7783	2.3876		3.7947	4.3634
H12	2.2621	2.2621	2.7150	2.7150	1.0911	3.1241	3.1241	2.6703	2.6703	3.7947	3.7947		1.8271
H13	2.2022	2.2022	3.4813	3.4813	1.0875	2.5506	2.5506	3.8505	3.8505	4.3634	4.3634	1.8271

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	90.632	C1	C2	C5	59.383
C1	C2	H7	128.986	C1	C3	C4	89.368
C1	C3	H8	115.945	C1	C3	H10	113.172
C1	C5	C2	61.234	C1	C5	H12	120.454
C1	C5	H13	115.419	C2	C1	C3	90.632
C2	C1	C5	59.383	C2	C1	H6	128.986
C2	C4	C3	89.368	C2	C4	H9	115.945
C2	C4	H11	113.172	C2	C5	H12	120.454
C2	C5	H13	115.419	C3	C1	C5	110.309
C3	C1	H6	125.367	C3	C4	H9	116.934
C3	C4	H11	112.054	C4	C2	C5	110.309
C4	C2	H7	125.367	C4	C3	H8	116.934
C4	C3	H10	112.054	C5	C1	H6	121.599
C5	C2	H7	121.599	H8	C3	H10	108.493
H9	C4	H11	108.493	H12	C5	H13	113.999

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

using model chemistry: B3LYPultrafine/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

Number	Element	Mulliken
1	C	-0.113
2	C	-0.113
3	C	-0.276
4	C	-0.276
5	C	-0.317
6	H	0.131
7	H	0.131
8	H	0.133
9	H	0.133
10	H	0.141
11	H	0.141
12	H	0.140
13	H	0.147

	x	y	z	Total
	-0.260	-0.080	0.000	0.272
CHELPG
AIM
ESP

	x	y	z
x	6.752	-0.377	0.000
y	-0.377	7.454	0.000
z	0.000	0.000	6.851

<r²>	98.379
(<r²>)^1/2	9.919

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

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