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	-195.230612
Energy at 298.15K
HF Energy	-195.230612
Nuclear repulsion energy	188.358460

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3225	2918	157.92
2	A	3208	2902	16.15
3	A	3205	2899	41.34
4	A	3204	2899	43.92
5	A	3190	2886	63.31
6	A	3181	2878	79.48
7	A	3161	2860	35.16
8	A	3159	2858	18.34
9	A	3150	2850	41.97
10	A	3145	2845	18.23
11	A	1648	1491	0.09
12	A	1621	1466	2.15
13	A	1620	1466	2.20
14	A	1613	1459	3.49
15	A	1606	1453	0.03
16	A	1477	1336	0.01
17	A	1475	1334	0.04
18	A	1462	1322	0.02
19	A	1438	1301	0.40
20	A	1426	1290	0.03
21	A	1387	1255	0.67
22	A	1342	1214	0.34
23	A	1338	1210	0.23
24	A	1312	1187	0.30
25	A	1290	1167	0.02
26	A	1124	1017	0.01
27	A	1105	999	0.00
28	A	1075	972	0.30
29	A	1042	942	0.65
30	A	963	871	1.45
31	A	957	866	1.44
32	A	935	846	0.24
33	A	934	845	0.51
34	A	882	798	0.04
35	A	823	744	0.42
36	A	661	598	0.03
37	A	586	530	0.70
38	A	282	255	0.00
39	A	5i	4i	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.863	-0.906	0.254
C2	-0.129	1.278	0.126
C3	-1.276	0.245	0.014
C4	-0.595	-1.132	-0.154
C5	1.147	0.511	-0.241
H6	-0.053	1.640	1.146
H7	-0.288	2.145	-0.504
H8	-1.926	0.462	-0.824
H9	-1.898	0.268	0.901
H10	-0.634	-1.440	-1.193
H11	-1.079	-1.908	0.425
H12	1.537	-1.649	-0.157
H13	0.960	-0.943	1.335
H14	1.281	0.499	-1.319
H15	2.040	0.947	0.191

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		2.4029	2.4420	1.5313	1.5276	2.8495	3.3477	3.2886	3.0693	2.1496	2.1924	1.0832	1.0865	2.1499	2.1964
C2	2.4029		1.5483	2.4708	1.5335	1.0843	1.0826	2.1911	2.1799	3.0635	3.3390	3.3797	2.7532	2.1636	2.1944
C3	2.4420	1.5483		1.5455	2.4515	2.1726	2.2029	1.0826	1.0828	2.1705	2.2015	3.3959	2.8562	2.8949	3.3942
C4	1.5313	2.4708	1.5455		2.3962	3.1087	3.3091	2.1815	2.1833	1.0847	1.0827	2.1940	2.1616	2.7450	3.3740
C5	1.5276	1.5335	2.4515	2.3962		2.1536	2.1902	3.1285	3.2610	2.8080	3.3544	2.1961	2.1521	1.0862	1.0831
H6	2.8495	1.0843	2.1726	3.1087	2.1536		1.7404	2.9623	2.3119	3.9105	3.7635	3.8782	2.7806	3.0255	2.4026
H7	3.3477	1.0826	2.2029	3.3091	2.1902	1.7404		2.3704	2.8440	3.6666	4.2326	4.2235	3.8037	2.4149	2.7077
H8	3.2886	2.1911	1.0826	2.1815	3.1285	2.9623	2.3704		1.7364	2.3284	2.8098	4.1099	3.8684	3.2448	4.1222
H9	3.0693	2.1799	1.0828	2.1833	3.2610	2.3119	2.8440	1.7364		2.9829	2.3733	4.0728	3.1335	3.8836	4.0583
H10	2.1496	3.0635	2.1705	1.0847	2.8080	3.9105	3.6666	2.3284	2.9829		1.7421	2.4146	3.0301	2.7278	3.8422
H11	2.1924	3.3390	2.2015	1.0827	3.3544	3.7635	4.2326	2.8098	2.3733	1.7421		2.6924	2.4331	3.7952	4.2353
H12	1.0832	3.3797	3.3959	2.1940	2.1961	3.8782	4.2235	4.1099	4.0728	2.4146	2.6924		1.7488	2.4553	2.6671
H13	1.0865	2.7532	2.8562	2.1616	2.1521	2.7806	3.8037	3.8684	3.1335	3.0301	2.4331	1.7488		3.0373	2.4593
H14	2.1499	2.1636	2.8949	2.7450	1.0862	3.0255	2.4149	3.2448	3.8836	2.7278	3.7952	2.4553	3.0373		1.7478
H15	2.1964	2.1944	3.3942	3.3740	1.0831	2.4026	2.7077	4.1222	4.0583	3.8422	4.2353	2.6671	2.4593	1.7478

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	105.058	C1	C4	H10	109.324
C1	C4	H11	112.889	C1	C5	C2	103.437
C1	C5	H14	109.512	C1	C5	H15	113.455
C2	C3	C4	105.997	C2	C3	H8	111.554
C2	C3	H9	110.646	C2	C5	H14	110.188
C2	C5	H15	112.864	C3	C2	C5	105.400
C3	C2	H6	109.987	C3	C2	H7	112.516
C3	C4	H10	109.986	C3	C4	H11	112.596
C4	C1	C5	103.133	C4	C1	H12	112.987
C4	C1	H13	110.167	C4	C3	H8	110.985
C4	C3	H9	111.114	C5	C1	H12	113.428
C5	C1	H13	109.675	C5	C2	H6	109.515
C5	C2	H7	112.552	H6	C2	H7	106.878
H8	C3	H9	106.620	H10	C4	H11	106.981
H12	C1	H13	107.421	H14	C5	H15	107.357

All results from a given calculation for C₅H₁₀ (Cyclopentane)

using model chemistry: HF/daug-cc-pVTZ

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	-0.847
2	C	-0.766
3	C	-0.790
4	C	-0.757
5	C	-0.812
6	H	0.341
7	H	0.412
8	H	0.313
9	H	0.278
10	H	0.352
11	H	0.452
12	H	0.454
13	H	0.465
14	H	0.445
15	H	0.459

	x	y	z	Total
	0.014	-0.005	0.000	0.015
CHELPG
AIM
ESP

All results from a given calculation for C5H10 (Cyclopentane)

using model chemistry: HF/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₁₀ (Cyclopentane)