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	-196.433875
Energy at 298.15K	-196.445377
HF Energy	-196.433875
Nuclear repulsion energy	185.733745

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3025	3009	103.96
2	A	3010	2993	17.60
3	A	3006	2990	31.45
4	A	3004	2987	17.15
5	A	2995	2978	41.14
6	A	2979	2963	57.66
7	A	2965	2949	23.14
8	A	2960	2944	26.95
9	A	2949	2933	38.33
10	A	2942	2926	16.97
11	A	1482	1474	0.01
12	A	1460	1452	1.85
13	A	1457	1449	0.16
14	A	1454	1446	1.16
15	A	1450	1442	0.06
16	A	1313	1306	2.28
17	A	1311	1304	2.19
18	A	1303	1296	0.01
19	A	1284	1277	0.23
20	A	1271	1264	0.01
21	A	1248	1242	0.57
22	A	1203	1196	0.21
23	A	1186	1179	0.52
24	A	1171	1165	0.10
25	A	1134	1128	0.03
26	A	1012	1006	0.02
27	A	1005	1000	0.00
28	A	972	967	0.21
29	A	944	939	0.56
30	A	881	876	1.01
31	A	871	866	1.09
32	A	854	850	0.40
33	A	842	837	0.40
34	A	798	793	0.09
35	A	747	743	0.52
36	A	602	598	0.12
37	A	535	532	1.24
38	A	261	260	0.00
39	A	52	51	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-1.163	-0.504	0.259
C2	1.262	-0.325	0.126
C3	0.678	1.129	0.018
C4	-0.869	0.960	-0.159
C5	0.085	-1.269	-0.242
H6	1.591	-0.523	1.159
H7	2.139	-0.476	-0.522
H8	1.115	1.679	-0.829
H9	0.913	1.710	0.923
H10	-1.146	1.103	-1.217
H11	-1.445	1.695	0.423
H12	-2.109	-0.891	-0.150
H13	-1.228	-0.578	1.360
H14	0.026	-1.390	-1.339
H15	0.187	-2.277	0.187

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		2.4352	2.4728	1.5509	1.5465	2.8967	3.3928	3.3380	3.1065	2.1827	2.2233	1.1010	1.1049	2.1799	2.2296
C2	2.4352		1.5702	2.5048	1.5538	1.1019	1.1004	2.2248	2.2127	3.1054	3.3904	3.4295	2.7904	2.1926	2.2299
C3	2.4728	1.5702		1.5666	2.4838	2.2057	2.2360	1.1005	1.1008	2.2033	2.2344	3.4462	2.8891	2.9339	3.4456
C4	1.5509	2.5048	1.5666		2.4256	3.1604	3.3527	2.2146	2.2155	1.1030	1.1005	2.2278	2.1910	2.7773	3.4228
C5	1.5465	1.5538	2.4838	2.4256		2.1881	2.2197	3.1778	3.3040	2.8445	3.4008	2.2278	2.1834	1.1048	1.1010
H6	2.8967	1.1019	2.2057	3.1604	2.1881		1.7682	3.0050	2.3458	3.9727	3.8310	3.9414	2.8262	3.0719	2.4475
H7	3.3928	1.1004	2.2360	3.3527	2.2197	1.7682		2.4057	2.8925	3.7108	4.2952	4.2843	3.8581	2.4425	2.7489
H8	3.3380	2.2248	1.1005	2.2146	3.1778	3.0050	2.4057		1.7639	2.3659	2.8502	4.1790	3.9212	3.2960	4.1892
H9	3.1065	2.2127	1.1008	2.2155	3.3040	2.3458	2.8925	1.7639		3.0311	2.4101	4.1286	3.1632	3.9380	4.1189
H10	2.1827	3.1054	2.2033	1.1030	2.8445	3.9727	3.7108	2.3659	3.0311		1.7694	2.4582	3.0778	2.7573	3.8958
H11	2.2233	3.3904	2.2344	1.1005	3.4008	3.8310	4.2952	2.8502	2.4101	1.7694		2.7305	2.4675	3.8450	4.3009
H12	1.1010	3.4295	3.4462	2.2278	2.2278	3.9414	4.2843	4.1790	4.1286	2.4582	2.7305		1.7756	2.4947	2.7034
H13	1.1049	2.7904	2.8891	2.1910	2.1834	2.8262	3.8581	3.9212	3.1632	3.0778	2.4675	1.7756		3.0848	2.5033
H14	2.1799	2.1926	2.9339	2.7773	1.1048	3.0719	2.4425	3.2960	3.9380	2.7573	3.8450	2.4947	3.0848		1.7729
H15	2.2296	2.2299	3.4456	3.4228	1.1010	2.4475	2.7489	4.1892	4.1189	3.8958	4.3009	2.7034	2.5033	1.7729

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	104.970	C1	C4	H10	109.501
C1	C4	H11	112.867	C1	C5	C2	103.528
C1	C5	H14	109.486	C1	C5	H15	113.674
C2	C3	C4	105.978	C2	C3	H8	111.618
C2	C3	H9	110.644	C2	C5	H14	109.976
C2	C5	H15	113.172	C3	C2	C5	105.326
C3	C2	H6	110.034	C3	C2	H7	112.517
C3	C4	H10	110.033	C3	C4	H11	112.641
C4	C1	C5	103.091	C4	C1	H12	113.202
C4	C1	H13	110.039	C4	C3	H8	111.058
C4	C3	H9	111.114	C5	C1	H12	113.522
C5	C1	H13	109.748	C5	C2	H6	109.791
C5	C2	H7	112.384	H6	C2	H7	106.812
H8	C3	H9	106.508	H10	C4	H11	106.834
H12	C1	H13	107.211	H14	C5	H15	106.979

All results from a given calculation for C₅H₁₀ (Cyclopentane)

using model chemistry: BLYP/6-31G(2df,p)

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	-0.150
2	C	-0.152
3	C	-0.153
4	C	-0.151
5	C	-0.149
6	H	0.079
7	H	0.074
8	H	0.078
9	H	0.079
10	H	0.079
11	H	0.072
12	H	0.071
13	H	0.076
14	H	0.077
15	H	0.071

	x	y	z	Total
	-0.001	-0.001	-0.000	0.001
CHELPG
AIM
ESP

	x	y	z
x	8.222	-0.006	0.001
y	-0.006	8.224	0.001
z	0.001	0.001	7.317

<r²>	117.450
(<r²>)^1/2	10.837

All results from a given calculation for C5H10 (Cyclopentane)

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

All results from a given calculation for C₅H₁₀ (Cyclopentane)