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	-37.459409
Energy at 298.15K	-37.468096
Nuclear repulsion energy	113.581216

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3372	3077	54.86
2	A	3370	3075	5.60
3	A	3338	3046	4.95
4	A	3274	2988	10.50
5	A	3235	2952	59.05
6	A	3195	2915	20.22
7	A	3186	2907	52.94
8	A	3157	2880	59.24
9	A	1830	1670	52.43
10	A	1755	1602	3.02
11	A	1644	1500	4.78
12	A	1619	1477	2.53
13	A	1580	1441	0.82
14	A	1481	1352	0.65
15	A	1463	1335	1.63
16	A	1411	1287	1.55
17	A	1380	1259	4.04
18	A	1359	1240	0.26
19	A	1279	1167	2.30
20	A	1220	1113	2.59
21	A	1157	1056	10.32
22	A	1097	1001	2.71
23	A	1088	993	12.08
24	A	1045	954	68.08
25	A	1028	938	2.15
26	A	972	887	8.19
27	A	924	843	20.88
28	A	902	823	0.38
29	A	868	792	15.74
30	A	833	760	1.58
31	A	745	680	18.49
32	A	670	611	0.91
33	A	557	508	18.12
34	A	384	351	0.70
35	A	321	293	1.73
36	A	37	34	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.106	-1.186	0.000
H2	0.061	-1.807	0.874
H3	0.061	-1.809	-0.872
C4	-1.545	-0.579	-0.000
H5	-2.117	-0.887	0.872
H6	-2.117	-0.887	-0.873
C7	2.188	-0.018	-0.000
H8	2.775	0.884	-0.000
H9	2.729	-0.949	-0.001
C10	0.848	0.018	0.000
C11	-1.306	0.925	-0.000
H12	-2.110	1.638	-0.001
C13	-0.001	1.237	0.000
H14	0.407	2.230	0.001

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	C11	H12	C13	H14
C1		1.0852	1.0851	1.5614	2.2115	2.2120	2.5739	3.5478	2.8457	1.5362	2.4282	3.4628	2.4251	3.4546
H2	1.0852		1.7467	2.2025	2.3638	2.9393	2.9135	3.9212	2.9369	2.1714	3.1778	4.1653	3.1676	4.1454
H3	1.0851	1.7467		2.2028	2.9388	2.3650	2.9130	3.9210	2.9353	2.1718	3.1788	4.1660	3.1687	4.1465
C4	1.5614	2.2025	2.2028		1.0874	1.0873	3.7746	4.5611	4.2905	2.4662	1.5239	2.2884	2.3842	3.4215
H5	2.2115	2.3638	2.9388	1.0874		1.7448	4.4769	5.2750	4.9245	3.2197	2.1689	2.6719	3.1223	4.1047
H6	2.2120	2.9393	2.3650	1.0873	1.7448		4.4767	5.2748	4.9241	3.2199	2.1690	2.6714	3.1226	4.1050
C7	2.5739	2.9135	2.9130	3.7746	4.4769	4.4767		1.0769	1.0768	1.3405	3.6184	4.6060	2.5227	2.8680
H8	3.5478	3.9212	3.9210	4.5611	5.2750	5.2748	1.0769		1.8338	2.1129	4.0805	4.9428	2.7977	2.7231
H9	2.8457	2.9369	2.9353	4.2905	4.9245	4.9241	1.0768	1.8338		2.1158	4.4491	5.4877	3.4972	3.9368
C10	1.5362	2.1714	2.1718	2.4662	3.2197	3.2199	1.3405	2.1129	2.1158		2.3365	3.3724	1.4848	2.2554
C11	2.4282	3.1778	3.1788	1.5239	2.1689	2.1690	3.6184	4.0805	4.4491	2.3365		1.0749	1.3415	2.1533
H12	3.4628	4.1653	4.1660	2.2884	2.6719	2.6714	4.6060	4.9428	5.4877	3.3724	1.0749		2.1475	2.5864
C13	2.4251	3.1676	3.1687	2.3842	3.1223	3.1226	2.5227	2.7977	3.4972	1.4848	1.3415	2.1475		1.0739
H14	3.4546	4.1454	4.1465	3.4215	4.1047	4.1050	2.8680	2.7231	3.9368	2.2554	2.1533	2.5864	1.0739

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	111.968	C1	C4	H6	112.006
C1	C4	C11	103.812	C1	C10	C7	126.822
C1	C10	C13	106.777	H2	C1	H3	107.187
H2	C1	C4	111.378	H2	C1	C10	110.684
H3	C1	C4	111.409	H3	C1	C10	110.713
C4	C1	C10	105.528	C4	C11	H12	122.478
C4	C11	C13	112.467	H5	C4	H6	106.704
H5	C4	C11	111.224	H6	C4	C11	111.229
C7	C10	C13	126.401	H8	C7	H9	116.744
H8	C7	C10	121.477	H9	C7	C10	121.778
C10	C13	C11	111.417	C10	C13	H14	122.830
C11	C13	H14	125.752	H12	C11	C13	125.054

All results from a given calculation for C₆H₈ (3-Methylenecyclopentene)

using model chemistry: HF/CEP-121G

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	-0.456
2	H	0.160
3	H	0.160
4	C	-0.345
5	H	0.149
6	H	0.149
7	C	-0.639
8	H	0.147
9	H	0.148
10	C	0.440
11	C	-0.162
12	H	0.185
13	C	-0.143
14	H	0.206

	x	y	z	Total
	-0.906	-0.302	-0.001	0.955
CHELPG
AIM
ESP

	x	y	z
x	14.988	0.141	-0.001
y	0.141	8.533	0.000
z	-0.001	0.000	5.806

<r²>	127.398
(<r²>)^1/2	11.287

All results from a given calculation for C6H8 (3-Methylenecyclopentene)

using model chemistry: HF/CEP-121G

States and conformations

All results from a given calculation for C₆H₈ (3-Methylenecyclopentene)