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	-195.755237
Energy at 298.15K	-195.766999
HF Energy	-195.163408
Nuclear repulsion energy	188.204285

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3234	2987	105.03
2	A	3219	2973	19.08
3	A	3218	2973	25.31
4	A	3213	2967	11.56
5	A	3203	2959	29.45
6	A	3182	2940	45.53
7	A	3167	2925	41.53
8	A	3164	2923	14.18
9	A	3158	2917	33.98
10	A	3156	2916	22.81
11	A	1626	1502	0.10
12	A	1598	1476	2.71
13	A	1598	1476	2.31
14	A	1590	1469	4.72
15	A	1584	1463	0.06
16	A	1443	1333	0.01
17	A	1442	1332	0.04
18	A	1434	1325	0.06
19	A	1411	1303	0.62
20	A	1384	1278	0.01
21	A	1355	1252	1.02
22	A	1314	1214	0.38
23	A	1310	1210	0.43
24	A	1281	1183	0.48
25	A	1264	1167	0.01
26	A	1124	1038	0.03
27	A	1102	1018	0.00
28	A	1060	979	0.51
29	A	1022	944	1.26
30	A	967	893	1.78
31	A	960	887	1.66
32	A	939	867	0.34
33	A	923	852	0.51
34	A	871	805	0.25
35	A	811	749	0.81
36	A	643	594	0.13
37	A	575	531	0.89
38	A	282	260	0.00
39	A	12	11	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.712	-1.027	0.258
C2	0.071	1.281	0.128
C3	-1.222	0.439	0.015
C4	-0.761	-1.025	-0.156
C5	1.210	0.326	-0.245
H6	0.206	1.624	1.154
H7	0.047	2.171	-0.501
H8	-1.834	0.757	-0.828
H9	-1.837	0.555	0.906
H10	-0.841	-1.323	-1.202
H11	-1.366	-1.725	0.420
H12	1.268	-1.872	-0.146
H13	0.798	-1.068	1.346
H14	1.332	0.289	-1.329
H15	2.168	0.623	0.181

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		2.3990	2.4388	1.5305	1.5269	2.8433	3.3526	3.2933	3.0690	2.1522	2.1978	1.0895	1.0922	2.1529	2.2017
C2	2.3990		1.5471	2.4686	1.5326	1.0905	1.0891	2.1950	2.1847	3.0634	3.3447	3.3840	2.7447	2.1675	2.1992
C3	2.4388	1.5471		1.5444	2.4486	2.1774	2.2077	1.0891	1.0892	2.1752	2.2063	3.4008	2.8502	2.8900	3.3994
C4	1.5305	2.4686	1.5444		2.3922	3.1096	3.3145	2.1863	2.1868	1.0908	1.0892	2.1988	2.1653	2.7364	3.3784
C5	1.5269	1.5326	2.4486	2.3922		2.1561	2.1954	3.1298	3.2652	2.8010	3.3593	2.2013	2.1553	1.0920	1.0895
H6	2.8433	1.0905	2.1774	3.1096	2.1561		1.7500	2.9736	2.3188	3.9158	3.7713	3.8782	2.7630	3.0360	2.4085
H7	3.3526	1.0891	2.2077	3.3145	2.1954	1.7500		2.3758	2.8526	3.6726	4.2448	4.2378	3.8031	2.4246	2.7130
H8	3.2933	2.1950	1.0891	2.1863	3.1298	2.9736	2.3758		1.7457	2.3358	2.8175	4.1232	3.8712	3.2401	4.1302
H9	3.0690	2.1847	1.0892	2.1868	3.2652	2.3188	2.8526	1.7457		2.9942	2.3784	4.0789	3.1257	3.8872	4.0710
H10	2.1522	3.0634	2.1752	1.0908	2.8010	3.9158	3.6726	2.3358	2.9942		1.7517	2.4212	3.0403	2.7090	3.8414
H11	2.1978	3.3447	2.2063	1.0892	3.3593	3.7713	4.2448	2.8175	2.3784	1.7517		2.6976	2.4431	3.7940	4.2495
H12	1.0895	3.3840	3.4008	2.1988	2.2013	3.8782	4.2378	4.1232	4.0789	2.4212	2.6976		1.7591	2.4644	2.6725
H13	1.0922	2.7447	2.8502	2.1653	2.1553	2.7630	3.8031	3.8712	3.1257	3.0403	2.4431	1.7591		3.0470	2.4690
H14	2.1529	2.1675	2.8900	2.7364	1.0920	3.0360	2.4246	3.2401	3.8872	2.7090	3.7940	2.4644	3.0470		1.7580
H15	2.2017	2.1992	3.3994	3.3784	1.0895	2.4085	2.7130	4.1302	4.0710	3.8414	4.2495	2.6725	2.4690	1.7580

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	104.954	C1	C4	H10	109.223
C1	C4	H11	112.983	C1	C5	C2	103.273
C1	C5	H14	109.462	C1	C5	H15	113.546
C2	C3	C4	105.970	C2	C3	H8	111.557
C2	C3	H9	110.725	C2	C5	H14	110.219
C2	C5	H15	112.915	C3	C2	C5	105.319
C3	C2	H6	110.078	C3	C2	H7	112.588
C3	C4	H10	110.070	C3	C4	H11	112.664
C4	C1	C5	102.963	C4	C1	H12	113.039
C4	C1	H13	110.182	C4	C3	H8	111.058
C4	C3	H9	111.082	C5	C1	H12	113.509
C5	C1	H13	109.638	C5	C2	H6	109.409
C5	C2	H7	112.637	H6	C2	H7	106.817
H8	C3	H9	106.529	H10	C4	H11	106.937
H12	C1	H13	107.470	H14	C5	H15	107.392

All results from a given calculation for C₅H₁₀ (Cyclopentane)

using model chemistry: CID/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 C5H10 (Cyclopentane)

using model chemistry: CID/6-31G*

States and conformations

All results from a given calculation for C₅H₁₀ (Cyclopentane)