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	-234.722177
Energy at 298.15K	-234.733297
Nuclear repulsion energy	235.068792

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3188	3083	25.61
2	A	3164	3059	8.34
3	A	3074	2972	28.89
4	A	3073	2972	53.64
5	A	3043	2942	26.37
6	A	3037	2937	40.55
7	A	3013	2914	40.90
8	A	3006	2907	8.32
9	A	2981	2883	41.35
10	A	2980	2882	21.28
11	A	1675	1619	5.64
12	A	1504	1455	7.36
13	A	1500	1450	2.84
14	A	1496	1446	0.80
15	A	1489	1440	3.14
16	A	1413	1367	2.65
17	A	1377	1332	0.56
18	A	1371	1326	5.12
19	A	1332	1288	0.84
20	A	1309	1266	0.39
21	A	1298	1255	5.01
22	A	1238	1197	0.37
23	A	1168	1129	0.36
24	A	1147	1110	1.95
25	A	1134	1097	0.28
26	A	1107	1070	2.24
27	A	1063	1028	2.65
28	A	990	957	6.88
29	A	980	948	1.00
30	A	975	943	0.94
31	A	934	903	5.71
32	A	921	890	4.91
33	A	904	874	0.95
34	A	817	790	1.12
35	A	779	753	0.57
36	A	705	682	39.66
37	A	577	558	3.82
38	A	423	409	0.89
39	A	398	385	0.07
40	A	317	306	0.04
41	A	251	243	0.00
42	A	100	97	0.12

Atom	x (Å)	y (Å)	z (Å)
H1	2.434	1.285	-0.155
C2	1.551	0.665	-0.071
H3	2.434	-1.285	-0.155
C4	1.551	-0.665	-0.071
H5	-0.148	1.633	-0.970
H6	0.059	2.047	0.720
C7	0.155	1.228	0.003
H8	0.059	-2.047	0.720
H9	-0.148	-1.633	-0.970
C10	0.155	-1.228	0.003
H11	-0.792	-0.000	1.486
C12	-0.709	-0.000	0.396
H13	-2.679	0.881	0.115
H14	-2.679	-0.881	0.115
H15	-2.076	-0.000	-1.289
C16	-2.114	-0.000	-0.197

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16
H1		1.0821	2.5706	2.1420	2.7296	2.6428	2.2851	4.1842	3.9809	3.3960	3.8413	3.4402	5.1359	5.5592	4.8244	4.7263
C2	1.0821		2.1420	1.3294	2.1526	2.1823	1.5074	3.1945	2.9961	2.3529	2.8916	2.4022	4.2399	4.5076	3.8835	3.7274
H3	2.5706	2.1420		1.0821	3.9810	4.1842	3.3960	2.6428	2.7296	2.2851	3.8412	3.4402	5.5592	5.1359	4.8244	4.7263
C4	2.1420	1.3294	1.0821		2.9961	3.1945	2.3529	2.1823	2.1526	1.5073	2.8915	2.4022	4.5076	4.2399	3.8835	3.7274
H5	2.7296	2.1526	3.9810	2.9961		1.7518	1.0971	4.0549	3.2667	3.0371	3.0194	2.2019	2.8547	3.7287	2.5468	2.6704
H6	2.6428	2.1823	4.1842	3.1945	1.7518		1.0925	4.0938	4.0549	3.3533	2.3458	2.2103	3.0369	4.0539	3.5753	3.1231
C7	2.2851	1.5074	3.3960	2.3529	1.0971	1.0925		3.3533	3.0371	2.4552	2.1457	1.5518	2.8573	3.5340	2.8555	2.5877
H8	4.1842	3.1945	2.6428	2.1823	4.0549	4.0938	3.3533		1.7518	1.0925	2.3458	2.2103	4.0539	3.0369	3.5753	3.1231
H9	3.9809	2.9961	2.7296	2.1526	3.2667	4.0549	3.0371	1.7518		1.0971	3.0194	2.2019	3.7288	2.8547	2.5469	2.6704
C10	3.3960	2.3529	2.2851	1.5073	3.0371	3.3533	2.4552	1.0925	1.0971		2.1457	1.5518	3.5340	2.8573	2.8555	2.5877
H11	3.8413	2.8916	3.8412	2.8915	3.0194	2.3458	2.1457	2.3458	3.0194	2.1457		1.0937	2.4931	2.4931	3.0578	2.1404
C12	3.4402	2.4022	3.4402	2.4022	2.2019	2.2103	1.5518	2.2103	2.2019	1.5518	1.0937		2.1758	2.1758	2.1694	1.5248
H13	5.1359	4.2399	5.5592	4.5076	2.8547	3.0369	2.8573	4.0539	3.7288	3.5340	2.4931	2.1758		1.7615	1.7637	1.0918
H14	5.5592	4.5076	5.1359	4.2399	3.7287	4.0539	3.5340	3.0369	2.8547	2.8573	2.4931	2.1758	1.7615		1.7637	1.0918
H15	4.8244	3.8835	4.8244	3.8835	2.5468	3.5753	2.8555	3.5753	2.5469	2.8555	3.0578	2.1694	1.7637	1.7637		1.0926
C16	4.7263	3.7274	4.7263	3.7274	2.6704	3.1231	2.5877	3.1231	2.6704	2.5877	2.1404	1.5248	1.0918	1.0918	1.0926

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	124.992	H1	C2	C7	123.035
C2	C4	H3	124.992	C2	C4	C10	111.928
C2	C7	H5	110.490	C2	C7	H6	113.186
C2	C7	C12	103.476	H3	C4	C10	123.035
C4	C2	C7	111.928	C4	C10	H8	113.183
C4	C10	H9	110.493	C4	C10	C12	103.476
H5	C7	H6	106.269	H5	C7	C12	111.292
H6	C7	C12	112.242	C7	C12	C10	104.571
C7	C12	H11	107.129	C7	C12	C16	114.505
H8	C10	H9	106.269	H8	C10	C12	112.241
H9	C10	C12	111.294	C10	C12	H11	107.129
C10	C12	C16	114.505	H11	C12	C16	108.527
C12	C16	H13	111.433	C12	C16	H14	111.433
C12	C16	H15	110.875	H13	C16	H14	107.544
H13	C16	H15	107.686	H14	C16	H15	107.686

All results from a given calculation for C₆H₁₀ (Cyclopentene, 4-methyl-)

using model chemistry: B3LYP/6-311+G(3df,2p)

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	H	0.141
2	C	-0.114
3	H	0.141
4	C	-0.114
5	H	0.144
6	H	0.138
7	C	-0.312
8	H	0.138
9	H	0.144
10	C	-0.312
11	H	0.123
12	C	-0.046
13	H	0.136
14	H	0.136
15	H	0.155
16	C	-0.501

	x	y	z	Total
	-0.261	0.000	0.039	0.264
CHELPG
AIM
ESP

	x	y	z
x	11.424	0.000	0.015
y	0.000	11.426	0.000
z	0.015	0.000	8.550

<r²>	164.530
(<r²>)^1/2	12.827

All results from a given calculation for C6H10 (Cyclopentene, 4-methyl-)

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₆H₁₀ (Cyclopentene, 4-methyl-)