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	-196.610938
Energy at 298.15K	-196.622545
HF Energy	-196.610938
Nuclear repulsion energy	187.105506

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3095	2993	110.23
2	A	3078	2976	22.64
3	A	3077	2975	26.32
4	A	3073	2971	21.14
5	A	3064	2963	47.88
6	A	3048	2947	58.52
7	A	3033	2932	17.54
8	A	3028	2927	34.93
9	A	3020	2920	36.13
10	A	3013	2913	19.23
11	A	1526	1475	0.18
12	A	1501	1451	4.66
13	A	1499	1449	3.45
14	A	1494	1444	4.59
15	A	1490	1440	0.22
16	A	1351	1306	0.04
17	A	1349	1304	0.03
18	A	1341	1296	0.08
19	A	1321	1278	0.78
20	A	1309	1266	0.01
21	A	1283	1241	0.92
22	A	1238	1197	0.26
23	A	1223	1183	0.28
24	A	1207	1167	0.25
25	A	1179	1140	0.00
26	A	1050	1015	0.02
27	A	1038	1003	0.00
28	A	1001	968	0.60
29	A	972	940	1.13
30	A	906	876	2.09
31	A	901	871	2.30
32	A	881	852	0.57
33	A	867	838	0.73
34	A	822	795	0.13
35	A	767	742	0.76
36	A	620	599	0.09
37	A	552	534	1.22
38	A	261	252	0.01
39	A	33	32	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	1.267	-0.001	-0.226
C2	-1.006	-0.795	-0.171
C3	-1.076	0.741	0.034
C4	0.401	1.233	0.105
C5	0.419	-1.187	0.257
H6	-1.145	-1.038	-1.229
H7	-1.781	-1.329	0.384
H8	-1.605	0.986	0.959
H9	-1.625	1.224	-0.776
H10	0.631	1.586	1.115
H11	0.596	2.068	-0.572
H12	2.257	0.040	0.235
H13	1.417	-0.078	-1.310
H14	0.477	-1.263	1.350
H15	0.741	-2.146	-0.155

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		2.4087	2.4717	1.5437	1.5361	2.8114	3.3807	3.2604	3.1887	2.1731	2.2025	1.0929	1.0961	2.1687	2.2100
C2	2.4087		1.5516	2.4839	1.5384	1.0951	1.0926	2.1927	2.1965	3.1627	3.3048	3.3929	2.7714	2.1748	2.2088
C3	2.4717	1.5516		1.5582	2.4494	2.1840	2.2152	1.0931	1.0916	2.1895	2.2181	3.4118	2.9476	2.8563	3.4169
C4	1.5437	2.4839	1.5582		2.4244	3.0550	3.3771	2.1943	2.2097	1.0940	1.0924	2.2101	2.1795	2.7904	3.4062
C5	1.5361	1.5384	2.4494	2.4244		2.1631	2.2079	3.0509	3.3248	2.9098	3.3630	2.2104	2.1635	1.0966	1.0931
H6	2.8114	1.0951	2.1840	3.0550	2.1631		1.7584	3.0165	2.3563	3.9420	3.6210	3.8583	2.7374	3.0551	2.4375
H7	3.3807	1.0926	2.2152	3.3771	2.2079	1.7584		2.3922	2.8086	3.8537	4.2546	4.2668	3.8287	2.4562	2.7053
H8	3.2604	2.1927	1.0931	2.1943	3.0509	3.0165	2.3922		1.7517	2.3204	2.8907	4.0419	3.9253	3.0896	4.0690
H9	3.1887	2.1965	1.0916	2.2097	3.3248	2.3563	2.8086	1.7517		2.9662	2.3843	4.1827	3.3509	3.8887	4.1642
H10	2.1731	3.1627	2.1895	1.0940	2.9098	3.9420	3.8537	2.3204	2.9662		1.7548	2.4100	3.0434	2.8631	3.9438
H11	2.2025	3.3048	2.2181	1.0924	3.3630	3.6210	4.2546	2.8907	2.3843	1.7548		2.7430	2.4127	3.8476	4.2372
H12	1.0929	3.3929	3.4118	2.2101	2.2104	3.8583	4.2668	4.0419	4.1827	2.4100	2.7430		1.7623	2.4725	2.6891
H13	1.0961	2.7714	2.9476	2.1795	2.1635	2.7374	3.8287	3.9253	3.3509	3.0434	2.4127	1.7623		3.0596	2.4635
H14	2.1687	2.1748	2.8563	2.7904	1.0966	3.0551	2.4562	3.0896	3.8887	2.8631	3.8476	2.4725	3.0596		1.7644
H15	2.2100	2.2088	3.4169	3.4062	1.0931	2.4375	2.7053	4.0690	4.1642	3.9438	4.2372	2.6891	2.4635	1.7644

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	105.654	C1	C4	H10	109.772
C1	C4	H11	112.204	C1	C5	C2	103.155
C1	C5	H14	109.792	C1	C5	H15	113.319
C2	C3	C4	106.015	C2	C3	H8	110.815
C2	C3	H9	111.206	C2	C5	H14	110.121
C2	C5	H15	113.062	C3	C2	C5	104.877
C3	C2	H6	110.018	C3	C2	H7	112.655
C3	C4	H10	110.056	C3	C4	H11	112.422
C4	C1	C5	103.845	C4	C1	H12	112.792
C4	C1	H13	110.156	C4	C3	H8	110.480
C4	C3	H9	111.796	C5	C1	H12	113.370
C5	C1	H13	109.419	C5	C2	H6	109.290
C5	C2	H7	113.014	H6	C2	H7	106.978
H8	C3	H9	106.599	H10	C4	H11	106.758
H12	C1	H13	107.240	H14	C5	H15	107.367

All results from a given calculation for C₅H₁₀ (Cyclopentane)

using model chemistry: B3LYP/6-311G**

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
1	C	-0.218
2	C	-0.219
3	C	-0.220
4	C	-0.221
5	C	-0.221
6	H	0.109
7	H	0.110
8	H	0.112
9	H	0.112
10	H	0.111
11	H	0.111
12	H	0.110
13	H	0.107
14	H	0.107
15	H	0.110

	x	y	z	Total
	0.008	-0.011	0.000	0.014
CHELPG
AIM
ESP

	x	y	z
x	8.490	0.005	0.001
y	0.005	8.485	0.015
z	0.001	0.015	7.524

<r²>	116.387
(<r²>)^1/2	10.788

All results from a given calculation for C5H10 (Cyclopentane)

using model chemistry: B3LYP/6-311G**

States and conformations

All results from a given calculation for C₅H₁₀ (Cyclopentane)