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	-233.962603
Energy at 298.15K	-233.973854
HF Energy	-233.032345
Nuclear repulsion energy	235.340859

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3304	3078	26.76
2	A'	3196	2978	50.06
3	A'	3167	2950	30.07
4	A'	3118	2904	25.60
5	A'	3114	2901	32.39
6	A'	3096	2885	17.13
7	A'	1724	1606	4.61
8	A'	1555	1448	5.20
9	A'	1549	1443	2.92
10	A'	1469	1368	4.06
11	A'	1431	1333	3.13
12	A'	1349	1256	0.31
13	A'	1277	1190	0.16
14	A'	1167	1087	0.49
15	A'	1147	1069	1.82
16	A'	1105	1030	4.04
17	A'	1007	938	1.01
18	A'	962	897	5.27
19	A'	853	794	1.25
20	A'	716	667	47.24
21	A'	581	541	3.97
22	A'	435	405	0.65
23	A'	121	112	0.08
24	A"	3279	3055	7.85
25	A"	3199	2980	29.30
26	A"	3163	2947	31.72
27	A"	3098	2886	43.90
28	A"	1549	1443	2.35
29	A"	1544	1438	1.69
30	A"	1423	1326	0.51
31	A"	1386	1291	2.59
32	A"	1339	1247	3.59
33	A"	1211	1128	0.02
34	A"	1181	1100	1.78
35	A"	1022	952	6.18
36	A"	977	910	0.01
37	A"	951	886	4.09
38	A"	932	868	0.16
39	A"	792	737	0.48
40	A"	400	373	0.04
41	A"	319	297	0.01
42	A"	256	239	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.247	2.105	0.000
C2	-0.371	0.714	0.000
C3	0.010	-0.149	1.227
C4	0.010	-0.149	-1.227
C5	0.010	-1.554	0.670
C6	0.010	-1.554	-0.670
H7	-0.056	2.670	0.881
H8	-0.056	2.670	-0.881
H9	1.336	2.040	0.000
H10	-1.459	0.816	0.000
H11	1.003	0.115	1.603
H12	1.003	0.115	-1.603
H13	-0.688	-0.016	2.054
H14	-0.688	-0.016	-2.054
H15	0.050	-2.435	1.293
H16	0.050	-2.435	-1.293

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5225	2.5771	2.5771	3.7275	3.7275	1.0898	1.0898	1.0905	2.1387	2.6645	2.6645	3.0968	3.0968	4.7252	4.7252
C2	1.5225		1.5474	1.5474	2.3952	2.3952	2.1684	2.1684	2.1614	1.0925	2.1947	2.1947	2.2024	2.2024	3.4304	3.4304
C3	2.5771	1.5474		2.4532	1.5115	2.3600	2.8406	3.5205	2.8376	2.1432	1.0946	3.0104	1.0905	3.3564	2.2877	3.4029
C4	2.5771	1.5474	2.4532		2.3600	1.5115	3.5205	2.8406	2.8376	2.1432	3.0104	1.0946	3.3564	1.0905	3.4029	2.2877
C5	3.7275	2.3952	1.5115	2.3600		1.3390	4.2297	4.5001	3.8885	2.8673	2.1553	2.9896	2.1840	3.2047	1.0805	2.1521
C6	3.7275	2.3952	2.3600	1.5115	1.3390		4.5001	4.2297	3.8885	2.8673	2.9896	2.1553	3.2047	2.1840	2.1521	1.0805
H7	1.0898	2.1684	2.8406	3.5205	4.2297	4.5001		1.7629	1.7638	2.4867	2.8578	3.7173	2.9975	4.0282	5.1228	5.5501
H8	1.0898	2.1684	3.5205	2.8406	4.5001	4.2297	1.7629		1.7638	2.4867	3.7173	2.8578	4.0282	2.9975	5.5501	5.1228
H9	1.0905	2.1614	2.8376	2.8376	3.8885	3.8885	1.7638	1.7638		3.0511	2.5263	2.5263	3.5408	3.5408	4.8324	4.8324
H10	2.1387	1.0925	2.1432	2.1432	2.8673	2.8673	2.4867	2.4867	3.0511		3.0204	3.0204	2.3460	2.3460	3.8103	3.8103
H11	2.6645	2.1947	1.0946	3.0104	2.1553	2.9896	2.8578	3.7173	2.5263	3.0204		3.2058	1.7552	4.0309	2.7406	3.9754
H12	2.6645	2.1947	3.0104	1.0946	2.9896	2.1553	3.7173	2.8578	2.5263	3.0204	3.2058		4.0309	1.7552	3.9754	2.7406
H13	3.0968	2.2024	1.0905	3.3564	2.1840	3.2047	2.9975	4.0282	3.5408	2.3460	1.7552	4.0309		4.1075	2.6415	4.1956
H14	3.0968	2.2024	3.3564	1.0905	3.2047	2.1840	4.0282	2.9975	3.5408	2.3460	4.0309	1.7552	4.1075		4.1956	2.6415
H15	4.7252	3.4304	2.2877	3.4029	1.0805	2.1521	5.1228	5.5501	4.8324	3.8103	2.7406	3.9754	2.6415	4.1956		2.5869
H16	4.7252	3.4304	3.4029	2.2877	2.1521	1.0805	5.5501	5.1228	4.8324	3.8103	3.9754	2.7406	4.1956	2.6415	2.5869

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	114.168	H1	C2	C7	27.958
C2	C4	H3	37.562	C2	C4	C10	29.125
C2	C7	H5	23.240	C2	C7	H6	10.066
C2	C7	C12	31.785	H3	C4	C10	55.087
C4	C2	C7	142.125	C4	C10	H8	75.282
C4	C10	H9	63.428	C4	C10	C12	14.785
H5	C7	H6	17.289	H5	C7	C12	43.604
H6	C7	C12	28.421	C7	C12	C10	41.732
C7	C12	H11	48.063	C7	C12	C16	117.707
H8	C10	H9	35.315	H8	C10	C12	61.623
H9	C10	C12	49.174	C10	C12	H11	57.948
C10	C12	C16	82.660	H11	C12	C16	83.517
C12	C16	H13	67.325	C12	C16	H14	38.010
C12	C16	H15	96.483	H13	C16	H14	69.649
H13	C16	H15	37.080	H14	C16	H15	106.729

All results from a given calculation for C₆H₁₀ (Cyclopentene, 4-methyl-)

using model chemistry: MP3=FULL/6-31+G**

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, 4-methyl-)

using model chemistry: MP3=FULL/6-31+G**

States and conformations

All results from a given calculation for C₆H₁₀ (Cyclopentene, 4-methyl-)