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	-196.448857
Energy at 298.15K	-196.460447
HF Energy	-196.448857
Nuclear repulsion energy	188.235891

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3142	3000	88.45
2	A	3129	2987	15.78
3	A	3126	2985	25.90
4	A	3122	2981	16.03
5	A	3115	2974	30.63
6	A	3087	2948	46.17
7	A	3073	2934	27.30
8	A	3069	2930	25.33
9	A	3062	2923	35.87
10	A	3057	2919	20.86
11	A	1530	1461	0.06
12	A	1502	1434	3.63
13	A	1500	1433	2.10
14	A	1495	1427	4.45
15	A	1488	1421	0.10
16	A	1356	1295	0.13
17	A	1353	1292	0.13
18	A	1350	1289	0.06
19	A	1330	1270	0.61
20	A	1299	1241	0.01
21	A	1286	1227	0.98
22	A	1241	1185	0.31
23	A	1234	1178	0.36
24	A	1205	1150	0.35
25	A	1191	1137	0.01
26	A	1071	1022	0.03
27	A	1051	1004	0.00
28	A	1001	956	0.56
29	A	967	923	1.52
30	A	932	890	1.57
31	A	923	881	1.37
32	A	906	865	0.51
33	A	878	839	0.73
34	A	827	789	0.37
35	A	767	732	1.19
36	A	605	578	0.23
37	A	536	512	1.35
38	A	274	262	0.00
39	A	26	24	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.040	0.692	-0.252
C2	-0.390	-1.212	-0.162
C3	-1.297	0.024	0.017
C4	-0.341	1.235	0.128
C5	1.000	-0.741	0.268
H6	-0.358	-1.502	-1.217
H7	-0.742	-2.083	0.395
H8	-1.914	-0.065	0.915
H9	-1.989	0.129	-0.822
H10	-0.316	1.598	1.160
H11	-0.650	2.078	-0.493
H12	1.861	1.287	0.156
H13	1.155	0.681	-1.342
H14	1.077	-0.739	1.362
H15	1.806	-1.371	-0.116

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		2.3828	2.4460	1.5316	1.5256	2.7747	3.3609	3.2651	3.1331	2.1568	2.1991	1.0929	1.0961	2.1575	2.2051
C2	2.3828		1.5439	2.4646	1.5286	1.0948	1.0925	2.1906	2.1887	3.1062	3.3171	3.3780	2.7128	2.1675	2.2018
C3	2.4460	1.5439		1.5473	2.4341	2.1760	2.2114	1.0927	1.0924	2.1789	2.2137	3.4046	2.8799	2.8336	3.4051
C4	1.5316	2.4646	1.5473		2.3921	3.0497	3.3528	2.1873	2.2006	1.0943	1.0923	2.2029	2.1695	2.7259	3.3852
C5	1.5256	1.5286	2.4341	2.3921		2.1513	2.2020	3.0599	3.2979	2.8278	3.3544	2.2063	2.1538	1.0963	1.0930
H6	2.7747	1.0948	2.1760	3.0497	2.1513		1.7568	3.0054	2.3398	3.9066	3.6641	3.8191	2.6582	3.0486	2.4315
H7	3.3609	1.0925	2.2114	3.3528	2.2020	1.7568		2.3905	2.8157	3.7834	4.2560	4.2647	3.7754	2.4595	2.6944
H8	3.2651	2.1906	1.0927	2.1873	3.0599	3.0054	2.3905		1.7496	2.3194	2.8593	4.0810	3.8819	3.0984	4.0749
H9	3.1331	2.1887	1.0924	2.2006	3.2979	2.3398	2.8157	1.7496		2.9812	2.3876	4.1377	3.2341	3.8631	4.1410
H10	2.1568	3.1062	2.1789	1.0943	2.8278	3.9066	3.7834	2.3194	2.9812		1.7543	2.4174	3.0439	2.7280	3.8657
H11	2.1991	3.3171	2.2137	1.0923	3.3544	3.6641	4.2560	2.8593	2.3876	1.7543		2.7122	2.4357	3.7900	4.2512
H12	1.0929	3.3780	3.4046	2.2029	2.2063	3.8191	4.2647	4.0810	4.1377	2.4174	2.7122		1.7636	2.4845	2.6722
H13	1.0961	2.7128	2.8799	2.1695	2.1538	2.6582	3.7754	3.8819	3.2341	3.0439	2.4357	1.7636		3.0548	2.4770
H14	2.1575	2.1675	2.8336	2.7259	1.0963	3.0486	2.4595	3.0984	3.8631	2.7280	3.7900	2.4845	3.0548		1.7647
H15	2.2051	2.2018	3.4051	3.3852	1.0930	2.4315	2.6944	4.0749	4.1410	3.8657	4.2512	2.6722	2.4770	1.7647

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	105.201	C1	C4	H10	109.316
C1	C4	H11	112.808	C1	C5	C2	102.553
C1	C5	H14	109.663	C1	C5	H15	113.701
C2	C3	C4	105.743	C2	C3	H8	111.213
C2	C3	H9	111.081	C2	C5	H14	110.240
C2	C5	H15	113.208	C3	C2	C5	104.786
C3	C2	H6	109.934	C3	C2	H7	112.909
C3	C4	H10	109.957	C3	C4	H11	112.853
C4	C1	C5	102.971	C4	C1	H12	113.087
C4	C1	H13	110.203	C4	C3	H8	110.710
C4	C3	H9	111.792	C5	C1	H12	113.806
C5	C1	H13	109.380	C5	C2	H6	109.058
C5	C2	H7	113.255	H6	C2	H7	106.872
H8	C3	H9	106.391	H10	C4	H11	106.702
H12	C1	H13	107.347	H14	C5	H15	107.431

All results from a given calculation for C₅H₁₀ (Cyclopentane)

using model chemistry: B1B95/6-31G**

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	-0.229
2	C	-0.230
3	C	-0.230
4	C	-0.231
5	C	-0.230
6	H	0.117
7	H	0.113
8	H	0.117
9	H	0.117
10	H	0.118
11	H	0.114
12	H	0.112
13	H	0.116
14	H	0.115
15	H	0.112

	x	y	z	Total
	-0.002	0.001	0.000	0.002
CHELPG
AIM
ESP

	x	y	z
x	7.778	0.003	-0.002
y	0.003	7.787	0.009
z	-0.002	0.009	7.076

<r²>	114.401
(<r²>)^1/2	10.696

All results from a given calculation for C5H10 (Cyclopentane)

using model chemistry: B1B95/6-31G**

States and conformations

All results from a given calculation for C₅H₁₀ (Cyclopentane)