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	-233.816075
Energy at 298.15K	-233.827280
HF Energy	-233.011604
Nuclear repulsion energy	235.346648

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3256	3068	20.75
2	A	3230	3044	5.62
3	A	3188	3004	31.25
4	A	3185	3001	21.51
5	A	3170	2987	28.64
6	A	3144	2962	23.98
7	A	3105	2926	23.82
8	A	3095	2916	21.12
9	A	3085	2906	34.13
10	A	3055	2879	26.26
11	A	1691	1593	0.41
12	A	1565	1474	4.19
13	A	1561	1471	3.85
14	A	1561	1470	2.64
15	A	1543	1454	1.67
16	A	1464	1379	3.14
17	A	1433	1350	5.18
18	A	1384	1304	0.16
19	A	1374	1295	0.82
20	A	1360	1281	2.08
21	A	1336	1258	0.88
22	A	1261	1188	0.93
23	A	1243	1171	0.19
24	A	1181	1113	0.48
25	A	1154	1087	3.81
26	A	1141	1075	3.78
27	A	1110	1046	2.28
28	A	1039	979	1.63
29	A	1004	946	1.11
30	A	981	924	0.73
31	A	951	896	0.47
32	A	948	893	2.29
33	A	890	838	1.37
34	A	856	807	1.23
35	A	767	723	3.34
36	A	748	705	29.68
37	A	588	554	4.44
38	A	505	476	2.57
39	A	352	332	0.02
40	A	292	275	0.14
41	A	252	238	0.05
42	A	132	125	0.09

Atom	x (Å)	y (Å)	z (Å)
H1	-0.300	2.212	0.079
C2	0.097	1.200	0.080
H3	2.170	1.574	-0.389
C4	1.373	0.871	-0.163
H5	2.086	-0.828	0.952
H6	2.235	-1.038	-0.790
C7	1.597	-0.612	-0.009
H8	0.028	-2.073	0.548
H9	-0.100	-1.406	-1.085
C10	0.161	-1.164	-0.048
H11	-0.868	-0.055	1.514
C12	-0.742	-0.006	0.420
H13	-2.729	0.832	0.123
H14	-2.664	-0.934	0.015
H15	-2.034	0.058	-1.312
C16	-2.124	-0.012	-0.223

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16
H1		1.0875	2.5935	2.1583	3.9617	4.2128	3.4031	4.3234	3.8057	3.4102	2.7426	2.2876	2.7940	3.9353	3.0948	2.8919
C2	1.0875		2.1576	1.3399	2.9707	3.2150	2.3534	3.3070	2.8607	2.3685	2.1361	1.5084	2.8503	3.4898	2.7892	2.5481
H3	2.5935	2.1576		1.0866	2.7523	2.6438	2.2917	4.3321	3.8096	3.4135	3.9374	3.4105	4.9809	5.4603	4.5626	4.5800
C4	2.1583	1.3399	1.0866		2.1527	2.1863	1.5071	3.3135	2.8636	2.3715	2.9479	2.3629	4.1121	4.4253	3.6859	3.6070
H5	3.9617	2.9707	2.7523	2.1527		1.7607	1.0989	2.4386	3.0423	2.1945	3.1041	2.9921	5.1592	4.8417	4.7828	4.4456
H6	4.2128	3.2150	2.6438	2.1863	1.7607		1.0954	2.7805	2.3817	2.2067	3.9877	3.3755	5.3824	4.9656	4.4381	4.5137
C7	3.4031	2.3534	2.2917	1.5071	1.0989	1.0954		2.2149	2.1601	1.5390	2.9499	2.4538	4.5619	4.2726	3.9150	3.7746
H8	4.3234	3.3070	4.3321	3.3135	2.4386	2.7805	2.2149		1.7683	1.0944	2.4100	2.2094	4.0271	2.9710	3.5002	3.0778
H9	3.8057	2.8607	3.8096	2.8636	3.0423	2.3817	2.1601	1.7683		1.0964	3.0276	2.1534	3.6576	2.8299	2.4363	2.6042
C10	3.4102	2.3685	3.4135	2.3715	2.1945	2.2067	1.5390	1.0944	1.0964		2.1739	1.5413	3.5161	2.8346	2.8123	2.5648
H11	2.7426	2.1361	3.9374	2.9479	3.1041	3.9877	2.9499	2.4100	3.0276	2.1739		1.1015	2.4864	2.4982	3.0585	2.1438
C12	2.2876	1.5084	3.4105	2.3629	2.9921	3.3755	2.4538	2.2094	2.1534	1.5413	1.1015		2.1765	2.1718	2.1616	1.5242
H13	2.7940	2.8503	4.9809	4.1121	5.1592	5.3824	4.5619	4.0271	3.6576	3.5161	2.4864	2.1765		1.7697	1.7721	1.0945
H14	3.9353	3.4898	5.4603	4.4253	4.8417	4.9656	4.2726	2.9710	2.8299	2.8346	2.4982	2.1718	1.7697		1.7727	1.0946
H15	3.0948	2.7892	4.5626	3.6859	4.7828	4.4381	3.9150	3.5002	2.4363	2.8123	3.0585	2.1616	1.7721	1.7727		1.0944
C16	2.8919	2.5481	4.5800	3.6070	4.4456	4.5137	3.7746	3.0778	2.6042	2.5648	2.1438	1.5242	1.0945	1.0946	1.0944

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	125.214	H1	C2	C12	122.759
C2	C4	H3	125.211	C2	C4	C7	111.377
C2	C12	C10	101.902	C2	C12	H11	108.864
C2	C12	C16	114.329	H3	C4	C7	123.333
C4	C2	C12	111.979	C4	C7	H5	110.418
C4	C7	H6	113.350	C4	C7	C10	102.247
H5	C7	H6	106.718	H5	C7	C10	111.498
H6	C7	C10	112.694	C7	C10	H8	113.426
C7	C10	H9	108.942	C7	C10	C12	105.612
H8	C10	H9	107.633	H8	C10	C12	112.814
H9	C10	C12	108.271	C10	C12	H11	109.563
C10	C12	C16	113.575	H11	C12	C16	108.388
C12	C16	H13	111.378	C12	C16	H14	110.991
C12	C16	H15	110.197	H13	C16	H14	107.887
H13	C16	H15	108.114	H14	C16	H15	108.155

All results from a given calculation for C₆H₁₀ (Cyclopentene, 3-methyl-)

using model chemistry: MP2=FULL/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

All results from a given calculation for C6H10 (Cyclopentene, 3-methyl-)

using model chemistry: MP2=FULL/6-31G*

States and conformations

All results from a given calculation for C₆H₁₀ (Cyclopentene, 3-methyl-)