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	-232.143839
Energy at 298.15K	-232.152229
Nuclear repulsion energy	215.588596

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3237	3124	19.59
2	A	3234	3120	8.19
3	A	3211	3098	1.43
4	A	3157	3046	5.10
5	A	3123	3013	18.37
6	A	3083	2974	15.64
7	A	3077	2969	11.36
8	A	3051	2943	30.09
9	A	1710	1650	20.42
10	A	1647	1589	0.56
11	A	1547	1493	4.63
12	A	1526	1473	1.97
13	A	1505	1452	0.69
14	A	1390	1342	0.78
15	A	1343	1296	4.34
16	A	1310	1264	0.50
17	A	1286	1241	0.37
18	A	1256	1212	3.36
19	A	1220	1178	0.18
20	A	1158	1117	1.74
21	A	1046	1009	4.29
22	A	1008	973	1.87
23	A	995	960	4.14
24	A	956	922	1.93
25	A	916	884	54.50
26	A	899	867	6.86
27	A	855	825	9.38
28	A	841	811	0.44
29	A	797	769	12.60
30	A	796	768	0.98
31	A	684	660	15.51
32	A	638	616	0.57
33	A	514	496	17.42
34	A	368	355	0.42
35	A	293	283	1.26
36	A	75	72	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.097	-1.209	0.001
H2	-0.076	-1.826	-0.885
H3	-0.074	-1.823	0.890
C4	1.548	-0.608	-0.001
H5	2.114	-0.920	-0.887
H6	2.117	-0.921	0.883
C7	-2.181	-0.017	-0.000
H8	-2.767	0.897	-0.001
H9	-2.734	-0.950	-0.001
C10	-0.843	0.012	-0.000
C11	1.315	0.897	0.000
H12	2.133	1.606	0.000
C13	0.010	1.211	0.000
H14	-0.397	2.214	0.000

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	C11	H12	C13	H14
C1		1.0942	1.0942	1.5704	2.2225	2.2226	2.5711	3.5548	2.8429	1.5410	2.4323	3.4738	2.4212	3.4581
H2	1.0942		1.7751	2.2148	2.3703	2.9591	2.9136	3.9295	2.9352	2.1800	3.1836	4.1769	3.1651	4.1488
H3	1.0942	1.7751		2.2145	2.9603	2.3700	2.9141	3.9294	2.9371	2.1796	3.1814	4.1744	3.1630	4.1465
C4	1.5704	2.2148	2.2145		1.0969	1.0969	3.7754	4.5697	4.2956	2.4705	1.5224	2.2897	2.3819	3.4272
H5	2.2225	2.3703	2.9603	1.0969		1.7702	4.4775	5.2830	4.9284	3.2252	2.1739	2.6773	3.1234	4.1128
H6	2.2226	2.9591	2.3700	1.0969	1.7702		4.4798	5.2855	4.9307	3.2271	2.1742	2.6769	3.1248	4.1144
C7	2.5711	2.9136	2.9141	3.7754	4.4775	4.4798		1.0854	1.0851	1.3376	3.6132	4.6089	2.5111	2.8558
H8	3.5548	3.9295	3.9294	4.5697	5.2830	5.2855	1.0854		1.8474	2.1172	4.0820	4.9510	2.7944	2.7109
H9	2.8429	2.9352	2.9371	4.2956	4.9284	4.9307	1.0851	1.8474		2.1211	4.4503	5.4974	3.4926	3.9332
C10	1.5410	2.1800	2.1796	2.4705	3.2252	3.2271	1.3376	2.1172	2.1211		2.3329	3.3766	1.4717	2.2468
C11	2.4323	3.1836	3.1814	1.5224	2.1739	2.1742	3.6132	4.0820	4.4503	2.3329		1.0826	1.3425	2.1603
H12	3.4738	4.1769	4.1744	2.2897	2.6773	2.6769	4.6089	4.9510	5.4974	3.3766	1.0826		2.1596	2.6024
C13	2.4212	3.1651	3.1630	2.3819	3.1234	3.1248	2.5111	2.7944	3.4926	1.4717	1.3425	2.1596		1.0825
H14	3.4581	4.1488	4.1465	3.4272	4.1128	4.1144	2.8558	2.7109	3.9332	2.2468	2.1603	2.6024	1.0825

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	H5	111.634	C1	C4	H6	111.643
C1	C4	C11	103.701	C1	C10	C7	126.404
C1	C10	C13	106.937	H2	C1	H3	108.420
H2	C1	C4	111.190	H2	C1	C10	110.489
H3	C1	C4	111.163	H3	C1	C10	110.456
C4	C1	C10	105.120	C4	C11	H12	122.126
C4	C11	C13	112.334	H5	C4	H6	107.589
H5	C4	C11	111.147	H6	C4	C11	111.172
C7	C10	C13	126.659	H8	C7	H9	116.670
H8	C7	C10	121.463	H9	C7	C10	121.867
C10	C13	C11	111.908	C10	C13	H14	122.463
C11	C13	H14	125.629	H12	C11	C13	125.541

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

using model chemistry: B3LYP/3-21G

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	ESP
1	C	-0.423	-0.153
2	H	0.212	0.080
3	H	0.212	0.080
4	C	-0.415	-0.114
5	H	0.204	0.073
6	H	0.204	0.073
7	C	-0.418	-0.654
8	H	0.177	0.226
9	H	0.177	0.212
10	C	0.035	0.299
11	C	-0.167	-0.081
12	H	0.183	0.120
13	C	-0.162	-0.350
14	H	0.180	0.189

	x	y	z	Total
	0.691	-0.213	0.000	0.723
CHELPG
AIM
ESP	0.704	-0.214	0.000	0.736

	x	y	z
x	13.204	-0.039	0.001
y	-0.039	8.119	0.001
z	0.001	0.001	4.288

<r²>	154.271
(<r²>)^1/2	12.421

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

using model chemistry: B3LYP/3-21G

States and conformations

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