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	-196.557073
Energy at 298.15K	-196.568672
HF Energy	-196.557073
Nuclear repulsion energy	186.940741

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3114	2990	111.98
2	A	3099	2976	21.27
3	A	3097	2974	31.10
4	A	3094	2971	16.53
5	A	3084	2962	38.99
6	A	3066	2944	55.20
7	A	3052	2931	21.45
8	A	3046	2925	32.32
9	A	3040	2920	34.54
10	A	3035	2915	20.78
11	A	1553	1492	0.05
12	A	1528	1467	2.04
13	A	1526	1466	1.07
14	A	1521	1461	3.28
15	A	1516	1456	0.10
16	A	1371	1317	0.82
17	A	1368	1314	0.78
18	A	1361	1307	0.04
19	A	1340	1287	0.49
20	A	1322	1269	0.00
21	A	1296	1244	0.86
22	A	1253	1204	0.43
23	A	1239	1190	0.33
24	A	1220	1172	0.39
25	A	1191	1144	0.01
26	A	1060	1018	0.01
27	A	1045	1003	0.00
28	A	1012	971	0.43
29	A	980	941	0.93
30	A	915	879	1.33
31	A	907	871	1.41
32	A	888	853	0.39
33	A	876	841	0.50
34	A	829	796	0.20
35	A	775	745	0.88
36	A	618	593	0.17
37	A	552	530	1.22
38	A	267	256	0.00
39	A	33	32	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.196	0.417	-0.229
C2	-0.684	-1.083	-0.176
C3	-1.261	0.343	0.037
C4	-0.029	1.297	0.104
C5	0.787	-0.980	0.263
H6	-0.726	-1.350	-1.240
H7	-1.243	-1.852	0.368
H8	-1.837	0.395	0.968
H9	-1.950	0.618	-0.769
H10	0.074	1.707	1.116
H11	-0.122	2.152	-0.573
H12	2.122	0.786	0.226
H13	1.358	0.389	-1.315
H14	0.859	-1.025	1.359
H15	1.414	-1.784	-0.139

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		2.4061	2.4730	1.5446	1.5368	2.7997	3.3848	3.2608	3.1982	2.1756	2.2062	1.0958	1.0986	2.1715	2.2140
C2	2.4061		1.5528	2.4841	1.5390	1.0978	1.0955	2.1958	2.2012	3.1669	3.3077	3.3957	2.7631	2.1773	2.2125
C3	2.4730	1.5528		1.5598	2.4489	2.1867	2.2200	1.0957	1.0953	2.1928	2.2235	3.4174	2.9481	2.8486	3.4222
C4	1.5446	2.4841	1.5598		2.4239	3.0490	3.3853	2.1971	2.2166	1.0966	1.0952	2.2141	2.1824	2.7846	3.4108
C5	1.5368	1.5390	2.4489	2.4239		2.1647	2.2122	3.0452	3.3330	2.9083	3.3672	2.2142	2.1659	1.0991	1.0959
H6	2.7997	1.0978	2.1867	3.0490	2.1647		1.7623	3.0254	2.3641	3.9415	3.6156	3.8501	2.7149	3.0614	2.4455
H7	3.3848	1.0955	2.2200	3.3853	2.2122	1.7623		2.4007	2.8095	3.8684	4.2637	4.2785	3.8238	2.4668	2.7057
H8	3.2608	2.1958	1.0957	2.1971	3.0452	3.0254	2.4007		1.7551	2.3226	2.8987	4.0466	3.9268	3.0720	4.0671
H9	3.1982	2.2012	1.0953	2.2166	3.3330	2.3641	2.8095	1.7551		2.9725	2.3945	4.1950	3.3602	3.8880	4.1809
H10	2.1756	3.1669	2.1928	1.0966	2.9083	3.9415	3.8684	2.3226	2.9725		1.7576	2.4155	3.0493	2.8534	3.9448
H11	2.2062	3.3077	2.2235	1.0952	3.3672	3.6156	4.2637	2.8987	2.3945	1.7576		2.7462	2.4190	3.8460	4.2479
H12	1.0958	3.3957	3.4174	2.2141	2.2142	3.8501	4.2785	4.0466	4.1950	2.4155	2.7462		1.7660	2.4817	2.6912
H13	1.0986	2.7631	2.9481	2.1824	2.1659	2.7149	3.8238	3.9268	3.3602	3.0493	2.4190	1.7660		3.0659	2.4717
H14	2.1715	2.1773	2.8486	2.7846	1.0991	3.0614	2.4668	3.0720	3.8880	2.8534	3.8460	2.4817	3.0659		1.7685
H15	2.2140	2.2125	3.4222	3.4108	1.0959	2.4455	2.7057	4.0671	4.1809	3.9448	4.2479	2.6912	2.4717	1.7685

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	105.610	C1	C4	H10	109.751
C1	C4	H11	112.267	C1	C5	C2	102.936
C1	C5	H14	109.831	C1	C5	H15	113.421
C2	C3	C4	105.893	C2	C3	H8	110.825
C2	C3	H9	111.284	C2	C5	H14	110.133
C2	C5	H15	113.137	C3	C2	C5	104.760
C3	C2	H6	109.990	C3	C2	H7	112.779
C3	C4	H10	110.045	C3	C4	H11	112.571
C4	C1	C5	103.740	C4	C1	H12	112.869
C4	C1	H13	110.174	C4	C3	H8	110.439
C4	C3	H9	112.014	C5	C1	H12	113.448
C5	C1	H13	109.415	C5	C2	H6	109.219
C5	C2	H7	113.145	H6	C2	H7	106.933
H8	C3	H9	106.460	H10	C4	H11	106.622
H12	C1	H13	107.176	H14	C5	H15	107.357

All results from a given calculation for C₅H₁₀ (Cyclopentane)

using model chemistry: B3LYP/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

Number	Element	Mulliken
1	C	-0.263
2	C	-0.265
3	C	-0.269
4	C	-0.268
5	C	-0.264
6	H	0.133
7	H	0.132
8	H	0.135
9	H	0.135
10	H	0.135
11	H	0.134
12	H	0.132
13	H	0.131
14	H	0.131
15	H	0.132

	x	y	z	Total
	-0.005	0.003	0.001	0.006
CHELPG	-0.018	0.003	0.002	0.019
AIM
ESP	-0.023	0.003	-0.005	0.024

	x	y	z
x	7.688	0.006	-0.001
y	0.006	7.688	0.007
z	-0.001	0.007	7.013

<r²>	116.085
(<r²>)^1/2	10.774

All results from a given calculation for C5H10 (Cyclopentane)

using model chemistry: B3LYP/6-31G*

States and conformations

All results from a given calculation for C₅H₁₀ (Cyclopentane)