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	-34.230534
Energy at 298.15K	-34.242152
HF Energy	-34.230534
Nuclear repulsion energy	104.134968

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3072	2994	190.40
2	A	3052	2974	29.47
3	A	3051	2973	40.94
4	A	3046	2968	18.07
5	A	3031	2954	49.24
6	A	3010	2933	78.69
7	A	2990	2914	82.87
8	A	2987	2911	12.60
9	A	2982	2906	50.74
10	A	2981	2905	32.05
11	A	1542	1502	0.18
12	A	1521	1482	6.09
13	A	1520	1481	4.58
14	A	1515	1477	5.64
15	A	1511	1472	0.72
16	A	1350	1316	0.00
17	A	1350	1315	0.02
18	A	1337	1303	0.11
19	A	1321	1287	0.19
20	A	1318	1284	0.58
21	A	1277	1244	0.90
22	A	1238	1207	0.30
23	A	1222	1191	0.67
24	A	1209	1178	0.46
25	A	1171	1141	0.00
26	A	1062	1035	0.04
27	A	1052	1025	0.00
28	A	1006	981	0.99
29	A	978	953	1.98
30	A	904	881	4.37
31	A	899	876	4.34
32	A	872	850	0.54
33	A	867	845	1.00
34	A	823	802	0.12
35	A	773	754	1.41
36	A	621	606	0.12
37	A	555	541	1.51
38	A	255	248	0.01
39	A	28	27	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.932	-0.874	0.252
C2	-0.205	1.292	0.125
C3	-1.311	0.176	0.014
C4	-0.542	-1.185	-0.152
C5	1.139	0.587	-0.239
H6	-0.156	1.673	1.155
H7	-0.414	2.153	-0.525
H8	-1.979	0.356	-0.839
H9	-1.942	0.166	0.913
H10	-0.573	-1.511	-1.202
H11	-0.983	-1.991	0.449
H12	1.651	-1.583	-0.182
H13	1.044	-0.919	1.347
H14	1.290	0.593	-1.330
H15	2.011	1.077	0.215

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		2.4501	2.4879	1.5592	1.5553	2.9135	3.4025	3.3430	3.1271	2.1872	2.2259	1.0984	1.1017	2.1874	2.2298
C2	2.4501		1.5746	2.5151	1.5609	1.1000	1.0980	2.2250	2.2147	3.1232	3.3899	3.4356	2.8187	2.2002	2.2286
C3	2.4879	1.5746		1.5722	2.4965	2.2088	2.2359	1.0984	1.0985	2.2070	2.2350	3.4498	2.9193	2.9567	3.4474
C4	1.5592	2.5151	1.5722		2.4437	3.1666	3.3608	2.2163	2.2180	1.1003	1.0981	2.2282	2.1982	2.8115	3.4302
C5	1.5553	1.5609	2.4965	2.4437		2.1909	2.2236	3.1831	3.3159	2.8738	3.4094	2.2299	2.1893	1.1016	1.0985
H6	2.9135	1.1000	2.2088	3.1666	2.1909		1.7662	3.0065	2.3500	3.9841	3.8229	3.9561	2.8629	3.0715	2.4359
H7	3.4025	1.0980	2.2359	3.3608	2.2236	1.7662		2.4030	2.8889	3.7293	4.2946	4.2817	3.8814	2.4462	2.7543
H8	3.3430	2.2250	1.0984	2.2163	3.1831	3.0065	2.4030		1.7628	2.3652	2.8565	4.1667	3.9425	3.3134	4.1890
H9	3.1271	2.2147	1.0985	2.2180	3.3159	2.3500	2.8889	1.7628		3.0268	2.4062	4.1429	3.2069	3.9569	4.1161
H10	2.1872	3.1232	2.2070	1.1003	2.8738	3.9841	3.7293	2.3652	3.0268		1.7677	2.4472	3.0761	2.8130	3.9218
H11	2.2259	3.3899	2.2350	1.0981	3.4094	3.8229	4.2946	2.8565	2.4062	1.7677		2.7389	2.4631	3.8744	4.2934
H12	1.0984	3.4356	3.4498	2.2282	2.2299	3.9561	4.2817	4.1667	4.1429	2.4472	2.7389		1.7735	2.4867	2.7129
H13	1.1017	2.8187	2.9193	2.1982	2.1893	2.8629	3.8814	3.9425	3.2069	3.0761	2.4631	1.7735		3.0847	2.4899
H14	2.1874	2.2002	2.9567	2.8115	1.1016	3.0715	2.4462	3.3134	3.9569	2.8130	3.8744	2.4867	3.0847		1.7725
H15	2.2298	2.2286	3.4474	3.4302	1.0985	2.4359	2.7543	4.1890	4.1161	3.9218	4.2934	2.7129	2.4899	1.7725

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	105.214	C1	C4	H10	109.442
C1	C4	H11	112.632	C1	C5	C2	103.668
C1	C5	H14	109.652	C1	C5	H15	113.200
C2	C3	C4	106.123	C2	C3	H8	111.450
C2	C3	H9	110.631	C2	C5	H14	110.261
C2	C5	H15	112.701	C3	C2	C5	105.539
C3	C2	H6	110.084	C3	C2	H7	112.343
C3	C4	H10	110.090	C3	C4	H11	112.430
C4	C1	C5	103.367	C4	C1	H12	112.801
C4	C1	H13	110.216	C4	C3	H8	110.927
C4	C3	H9	111.061	C5	C1	H12	113.216
C5	C1	H13	109.791	C5	C2	H6	109.624
C5	C2	H7	112.330	H6	C2	H7	106.937
H8	C3	H9	106.718	H10	C4	H11	107.038
H12	C1	H13	107.432	H14	C5	H15	107.348

All results from a given calculation for C₅H₁₀ (Cyclopentane)

using model chemistry: B3LYP/CEP-121G

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	-0.254
2	C	-0.260
3	C	-0.267
4	C	-0.257
5	C	-0.254
6	H	0.129
7	H	0.129
8	H	0.129
9	H	0.130
10	H	0.128
11	H	0.130
12	H	0.135
13	H	0.124
14	H	0.125
15	H	0.134

	x	y	z	Total
	0.001	0.000	0.001	0.001
CHELPG
AIM
ESP

	x	y	z
x	8.619	0.015	-0.005
y	0.015	8.613	0.004
z	-0.005	0.004	7.773

<r²>	101.306
(<r²>)^1/2	10.065

All results from a given calculation for C5H10 (Cyclopentane)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for C₅H₁₀ (Cyclopentane)