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	-194.600198
Energy at 298.15K	-194.611791
HF Energy	-194.086004
Nuclear repulsion energy	184.994611

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3108	3012	81.17
2	A	3092	2997	16.10
3	A	3092	2997	14.22
4	A	3086	2990	6.41
5	A	3075	2980	20.46
6	A	3054	2960	34.73
7	A	3040	2946	32.90
8	A	3038	2944	9.12
9	A	3035	2941	24.87
10	A	3033	2939	17.21
11	A	1586	1538	0.22
12	A	1566	1517	5.70
13	A	1564	1516	2.43
14	A	1560	1512	3.84
15	A	1555	1507	0.26
16	A	1388	1346	0.11
17	A	1387	1345	0.08
18	A	1381	1338	0.42
19	A	1363	1321	1.05
20	A	1357	1315	0.47
21	A	1321	1281	1.33
22	A	1278	1239	0.20
23	A	1254	1215	0.67
24	A	1239	1201	0.28
25	A	1201	1164	0.00
26	A	1045	1013	0.21
27	A	1038	1006	0.07
28	A	1026	994	0.62
29	A	1000	969	1.42
30	A	887	860	2.09
31	A	882	855	2.04
32	A	870	844	0.88
33	A	856	830	0.52
34	A	832	807	0.09
35	A	782	757	1.10
36	A	627	608	0.12
37	A	558	540	1.29
38	A	261	253	0.00
39	A	12	11	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.469	-1.186	0.264
C2	0.370	1.258	0.131
C3	-1.114	0.721	0.015
C4	-0.996	-0.843	-0.160
C5	1.279	0.043	-0.250
H6	0.578	1.551	1.171
H7	0.544	2.130	-0.514
H8	-1.631	1.171	-0.844
H9	-1.682	0.968	0.922
H10	-1.132	-1.109	-1.219
H11	-1.746	-1.384	0.433
H12	0.818	-2.139	-0.156
H13	0.539	-1.235	1.362
H14	1.378	-0.022	-1.345
H15	2.282	0.115	0.191

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		2.4497	2.4910	1.5629	1.5588	2.8853	3.4064	3.3453	3.1147	2.1837	2.2302	1.0984	1.1011	2.1840	2.2325
C2	2.4497		1.5817	2.5227	1.5653	1.0999	1.0982	2.2266	2.2182	3.1115	3.3979	3.4386	2.7859	2.1988	2.2293
C3	2.4910	1.5817		1.5787	2.5013	2.2101	2.2388	1.0984	1.0986	2.2076	2.2373	3.4556	2.8939	2.9344	3.4543
C4	1.5629	2.5227	1.5787		2.4427	3.1588	3.3666	2.2199	2.2186	1.1003	1.0982	2.2288	2.1966	2.7771	3.4329
C5	1.5588	1.5653	2.5013	2.4427		2.1879	2.2282	3.1766	3.3168	2.8422	3.4134	2.2317	2.1864	1.1011	1.0984
H6	2.8853	1.0999	2.2101	3.1588	2.1879		1.7815	3.0128	2.3473	3.9635	3.8154	3.9287	2.7933	3.0732	2.4351
H7	3.4064	1.0982	2.2388	3.3666	2.2282	1.7815		2.3995	2.8931	3.7145	4.2994	4.2922	3.8525	2.4526	2.7527
H8	3.3453	2.2266	1.0984	2.2199	3.1766	3.0128	2.3995		1.7778	2.3641	2.8581	4.1741	3.9195	3.2750	4.1829
H9	3.1147	2.2182	1.0986	2.2186	3.3168	2.3473	2.8931	1.7778		3.0331	2.4030	4.1312	3.1597	3.9351	4.1210
H10	2.1837	3.1115	2.2076	1.1003	2.8422	3.9635	3.7145	2.3641	3.0331		1.7829	2.4478	3.0771	2.7382	3.8914
H11	2.2302	3.3979	2.2373	1.0982	3.4134	3.8154	4.2994	2.8581	2.4030	1.7829		2.7367	2.4713	3.8434	4.3047
H12	1.0984	3.4386	3.4556	2.2288	2.2317	3.9287	4.2922	4.1741	4.1312	2.4478	2.7367		1.7885	2.4916	2.7098
H13	1.1011	2.7859	2.8939	2.1966	2.1864	2.7933	3.8525	3.9195	3.1597	3.0771	2.4713	1.7885		3.0828	2.4965
H14	2.1840	2.1988	2.9344	2.7771	1.1011	3.0732	2.4526	3.2750	3.9351	2.7382	3.8434	2.4916	3.0828		1.7877
H15	2.2325	2.2293	3.4543	3.4329	1.0984	2.4351	2.7527	4.1829	4.1210	3.8914	4.3047	2.7098	2.4965	1.7877

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	104.917	C1	C4	H10	108.924
C1	C4	H11	112.708	C1	C5	C2	103.280
C1	C5	H14	109.175	C1	C5	H15	113.180
C2	C3	C4	105.921	C2	C3	H8	111.079
C2	C3	H9	110.410	C2	C5	H14	109.883
C2	C5	H15	112.455	C3	C2	C5	105.272
C3	C2	H6	109.703	C3	C2	H7	112.055
C3	C4	H10	109.691	C3	C4	H11	112.147
C4	C1	C5	102.977	C4	C1	H12	112.586
C4	C1	H13	109.867	C4	C3	H8	110.760
C4	C3	H9	110.650	C5	C1	H12	113.115
C5	C1	H13	109.355	C5	C2	H6	109.103
C5	C2	H7	112.371	H6	C2	H7	108.280
H8	C3	H9	108.042	H10	C4	H11	108.375
H12	C1	H13	108.801	H14	C5	H15	108.737

All results from a given calculation for C₅H₁₀ (Cyclopentane)

using model chemistry: QCISD/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

All results from a given calculation for C5H10 (Cyclopentane)

using model chemistry: QCISD/3-21G

States and conformations

All results from a given calculation for C₅H₁₀ (Cyclopentane)