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	-195.240925
Energy at 298.15K	-195.250076
Nuclear repulsion energy	173.941625

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3242	3116	46.99
2	A'	3224	3099	1.59
3	A'	3148	3026	77.58
4	A'	3129	3008	24.36
5	A'	3074	2955	71.25
6	A'	1523	1464	2.74
7	A'	1497	1439	7.36
8	A'	1361	1308	0.45
9	A'	1249	1201	4.69
10	A'	1215	1167	1.60
11	A'	1131	1087	1.21
12	A'	1035	995	0.03
13	A'	982	944	6.28
14	A'	943	907	7.61
15	A'	910	875	1.95
16	A'	792	761	6.55
17	A'	759	730	12.08
18	A'	418	402	1.36
19	A"	3211	3086	24.75
20	A"	3125	3004	0.05
21	A"	3061	2942	60.75
22	A"	1505	1447	2.66
23	A"	1304	1253	10.36
24	A"	1275	1226	1.53
25	A"	1220	1173	0.18
26	A"	1135	1091	2.07
27	A"	1105	1062	5.79
28	A"	1066	1025	6.88
29	A"	995	956	3.60
30	A"	939	903	0.48
31	A"	784	753	25.23
32	A"	705	677	0.01
33	A"	274	264	0.20

Atom	x (Å)	y (Å)	z (Å)
C1	-0.251	-0.544	0.779
C2	-0.251	-0.544	-0.779
C3	-0.251	1.005	0.791
C4	-0.251	1.005	-0.791
C5	0.961	-1.060	0.000
H6	-0.803	-1.177	1.465
H7	-0.803	-1.177	-1.465
H8	0.610	1.476	1.282
H9	0.610	1.476	-1.282
H10	-1.171	1.433	1.203
H11	-1.171	1.433	-1.203
H12	1.890	-0.491	0.000
H13	1.099	-2.139	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5584	1.5494	2.2059	1.5303	1.0843	2.3963	2.2527	3.0119	2.2212	2.9467	2.2787	2.2300
C2	1.5584		2.2059	1.5494	1.5303	2.3963	1.0843	3.0119	2.2527	2.9467	2.2212	2.2787	2.2300
C3	1.5494	2.2059		1.5820	2.5218	2.3498	3.1870	1.0971	2.2937	1.0948	2.2371	2.7289	3.5118
C4	2.2059	1.5494	1.5820		2.5218	3.1870	2.3498	2.2937	1.0971	2.2371	1.0948	2.7289	3.5118
C5	1.5303	1.5303	2.5218	2.5218		2.2958	2.2958	2.8635	2.8635	3.4936	3.4936	1.0894	1.0874
H6	1.0843	2.3963	2.3498	3.1870	2.2958		2.9301	3.0112	4.0722	2.6486	3.7503	3.1413	2.5864
H7	2.3963	1.0843	3.1870	2.3498	2.2958	2.9301		4.0722	3.0112	3.7503	2.6486	3.1413	2.5864
H8	2.2527	3.0119	1.0971	2.2937	2.8635	3.0112	4.0722		2.5648	1.7827	3.0576	2.6744	3.8666
H9	3.0119	2.2527	2.2937	1.0971	2.8635	4.0722	3.0112	2.5648		3.0576	1.7827	2.6744	3.8666
H10	2.2212	2.9467	1.0948	2.2371	3.4936	2.6486	3.7503	1.7827	3.0576		2.4060	3.8099	4.3995
H11	2.9467	2.2212	2.2371	1.0948	3.4936	3.7503	2.6486	3.0576	1.7827	2.4060		3.8099	4.3995
H12	2.2787	2.2787	2.7289	2.7289	1.0894	3.1413	3.1413	2.6744	2.6744	3.8099	3.8099		1.8275
H13	2.2300	2.2300	3.5118	3.5118	1.0874	2.5864	2.5864	3.8666	3.8666	4.3995	4.3995	1.8275

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	90.435	C1	C2	C5	59.390
C1	C2	H7	129.236	C1	C3	C4	89.565
C1	C3	H8	115.626	C1	C3	H10	113.163
C1	C5	C2	61.220	C1	C5	H12	119.937
C1	C5	H13	115.801	C2	C1	C3	90.435
C2	C1	C5	59.390	C2	C1	H6	129.236
C2	C4	C3	89.565	C2	C4	H9	115.626
C2	C4	H11	113.163	C2	C5	H12	119.937
C2	C5	H13	115.801	C3	C1	C5	109.942
C3	C1	H6	125.377	C3	C4	H9	116.610
C3	C4	H11	112.106	C4	C2	C5	109.942
C4	C2	H7	125.377	C4	C3	H8	116.610
C4	C3	H10	112.106	C5	C1	H6	121.891
C5	C2	H7	121.891	H8	C3	H10	108.838
H9	C4	H11	108.838	H12	C5	H13	114.181

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

using model chemistry: B3LYP/LANL2DZ

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	-0.206
2	C	-0.206
3	C	-0.415
4	C	-0.415
5	C	-0.481
6	H	0.246
7	H	0.246
8	H	0.204
9	H	0.204
10	H	0.197
11	H	0.197
12	H	0.199
13	H	0.229

	x	y	z	Total
	-0.255	0.008	0.000	0.255
CHELPG
AIM
ESP

	x	y	z
x	7.469	0.004	-0.107
y	0.004	7.067	-0.002
z	-0.107	-0.002	6.398

<r²>	99.816
(<r²>)^1/2	9.991

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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