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	-233.338612
Energy at 298.15K	-233.346769
HF Energy	-233.338612
Nuclear repulsion energy	216.464476

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3161	3120	16.19
2	A	3147	3106	20.92
3	A	3123	3083	4.89
4	A	3081	3041	9.56
5	A	3033	2994	18.78
6	A	2999	2960	26.69
7	A	2979	2940	15.14
8	A	2960	2922	47.01
9	A	1646	1625	35.68
10	A	1594	1573	1.25
11	A	1463	1444	6.50
12	A	1441	1422	1.96
13	A	1427	1408	0.48
14	A	1341	1324	0.66
15	A	1293	1276	2.03
16	A	1252	1236	0.22
17	A	1227	1211	2.70
18	A	1216	1200	0.01
19	A	1141	1126	2.01
20	A	1100	1085	1.91
21	A	1000	987	2.71
22	A	988	976	3.23
23	A	946	934	2.22
24	A	942	930	3.35
25	A	896	884	9.44
26	A	848	837	35.43
27	A	838	827	0.42
28	A	823	812	19.35
29	A	769	759	2.09
30	A	768	758	5.14
31	A	652	643	12.15
32	A	621	613	0.80
33	A	501	494	15.49
34	A	357	352	0.70
35	A	283	280	1.71
36	A	35	35	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.101	-1.194	0.002
H2	-0.078	-1.825	-0.874
H3	-0.074	-1.818	0.884
C4	1.539	-0.602	-0.002
H5	2.115	-0.917	-0.882
H6	2.122	-0.919	0.872
C7	-2.177	-0.019	-0.002
H8	-2.761	0.897	-0.002
H9	-2.728	-0.956	-0.002
C10	-0.835	0.011	0.000
C11	1.313	0.889	0.000
H12	2.128	1.606	-0.000
C13	0.005	1.203	0.001
H14	-0.402	2.210	0.002

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	C11	H12	C13	H14
C1		1.0944	1.0945	1.5548	2.2169	2.2171	2.5637	3.5450	2.8398	1.5261	2.4097	3.4568	2.3992	3.4410
H2	1.0944		1.7582	2.2070	2.3739	2.9511	2.9032	3.9203	2.9223	2.1698	3.1723	4.1717	3.1531	4.1415
H3	1.0945	1.7582		2.2062	2.9539	2.3731	2.9057	3.9213	2.9284	2.1690	3.1673	4.1659	3.1483	4.1361
C4	1.5548	2.2070	2.2062		1.0981	1.0980	3.7612	4.5533	4.2818	2.4512	1.5072	2.2847	2.3683	3.4158
H5	2.2169	2.3739	2.9539	1.0981		1.7540	4.4727	5.2764	4.9230	3.2159	2.1638	2.6725	3.1188	4.1099
H6	2.2171	2.9511	2.3731	1.0980	1.7540		4.4786	5.2829	4.9289	3.2201	2.1644	2.6716	3.1218	4.1131
C7	2.5637	2.9032	2.9057	3.7612	4.4727	4.4786		1.0865	1.0865	1.3427	3.6061	4.6019	2.5010	2.8496
H8	3.5450	3.9203	3.9213	4.5533	5.2764	5.2829	1.0865		1.8530	2.1202	4.0737	4.9402	2.7826	2.6998
H9	2.8398	2.9223	2.9284	4.2818	4.9230	4.9289	1.0865	1.8530		2.1259	4.4422	5.4907	3.4828	3.9284
C10	1.5261	2.1698	2.1690	2.4512	3.2159	3.2201	1.3427	2.1202	2.1259		2.3201	3.3650	1.4581	2.2411
C11	2.4097	3.1723	3.1673	1.5072	2.1638	2.1644	3.6061	4.0737	4.4422	2.3201		1.0859	1.3452	2.1644
H12	3.4568	4.1717	4.1659	2.2847	2.6725	2.6716	4.6019	4.9402	5.4907	3.3650	1.0859		2.1613	2.6009
C13	2.3992	3.1531	3.1483	2.3683	3.1188	3.1218	2.5010	2.7826	3.4828	1.4581	1.3452	2.1613		1.0857
H14	3.4410	4.1415	4.1361	3.4158	4.1099	4.1131	2.8496	2.6998	3.9284	2.2411	2.1644	2.6009	1.0857

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	112.261	C1	C4	H6	112.287
C1	C4	C11	103.786	C1	C10	C7	126.590
C1	C10	C13	106.974	H2	C1	H3	106.859
H2	C1	C4	111.690	H2	C1	C10	110.674
H3	C1	C4	111.613	H3	C1	C10	110.595
C4	C1	C10	105.476	C4	C11	H12	122.695
C4	C11	C13	112.130	H5	C4	H6	106.052
H5	C4	C11	111.270	H6	C4	C11	111.325
C7	C10	C13	126.437	H8	C7	H9	116.937
H8	C7	C10	121.274	H9	C7	C10	121.789
C10	C13	C11	111.634	C10	C13	H14	122.859
C11	C13	H14	125.507	H12	C11	C13	125.175

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

using model chemistry: B97D3/6-311+G(3df,2p)

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	-0.434
2	H	0.136
3	H	0.137
4	C	-0.180
5	H	0.119
6	H	0.119
7	C	-0.411
8	H	0.118
9	H	0.116
10	C	0.547
11	C	-0.307
12	H	0.111
13	C	-0.174
14	H	0.103

	x	y	z	Total
	0.853	-0.272	0.000	0.895
CHELPG
AIM
ESP

	x	y	z
x	15.946	0.173	0.002
y	0.173	10.498	0.001
z	0.002	0.001	7.745

<r²>	153.750
(<r²>)^1/2	12.400

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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