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	-233.326447
Energy at 298.15K	-233.337414
Nuclear repulsion energy	236.235382

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3153	3094	19.52
2	A	3130	3071	3.31
3	A	3069	3012	14.02
4	A	3059	3002	26.99
5	A	3017	2961	18.27
6	A	3014	2958	25.97
7	A	2977	2921	28.24
8	A	2969	2914	10.03
9	A	2927	2872	29.31
10	A	2925	2871	23.40
11	A	1674	1642	2.28
12	A	1443	1416	10.30
13	A	1438	1412	3.48
14	A	1429	1402	0.96
15	A	1417	1391	3.75
16	A	1359	1333	10.38
17	A	1337	1312	0.57
18	A	1330	1305	2.36
19	A	1289	1265	2.10
20	A	1254	1231	0.75
21	A	1240	1216	2.74
22	A	1193	1171	0.19
23	A	1152	1130	0.05
24	A	1113	1092	0.19
25	A	1103	1083	2.90
26	A	1085	1065	0.09
27	A	1040	1020	1.13
28	A	987	968	0.42
29	A	972	954	16.08
30	A	929	912	0.03
31	A	915	898	2.59
32	A	897	880	5.34
33	A	873	857	0.15
34	A	833	817	2.26
35	A	765	751	0.54
36	A	680	667	31.51
37	A	558	548	4.15
38	A	407	399	1.44
39	A	396	388	0.31
40	A	302	296	0.08
41	A	251	246	0.02
42	A	114	112	0.11

Atom	x (Å)	y (Å)	z (Å)
H1	2.436	-1.298	0.098
C2	1.542	-0.669	0.043
H3	2.436	1.298	0.098
C4	1.542	0.669	0.043
H5	-0.138	-1.554	1.050
H6	0.008	-2.080	-0.633
C7	0.150	-1.209	0.032
H8	0.008	2.080	-0.633
H9	-0.138	1.554	1.050
C10	0.150	1.209	0.032
H11	-0.729	-0.000	-1.493
C12	-0.694	-0.000	-0.385
H13	-2.665	-0.890	-0.168
H14	-2.665	0.890	-0.168
H15	-2.086	0.000	1.263
C16	-2.100	-0.000	0.157

	H1	C2	H3	C4	H5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16
H1		1.0949	2.5969	2.1612	2.7558	2.6536	2.2885	4.2244	3.9578	3.3939	3.7727	3.4230	5.1237	5.5566	4.8460	4.7182
C2	1.0949		2.1612	1.3370	2.1493	2.1917	1.4934	3.2196	2.9622	2.3376	2.8218	2.3729	4.2178	4.4911	3.8850	3.7044
H3	2.5969	2.1612		1.0949	3.9578	4.2244	3.3939	2.6536	2.7558	2.2885	3.7727	3.4230	5.5566	5.1237	4.8460	4.7182
C4	2.1612	1.3370	1.0949		2.9621	3.2196	2.3376	2.1917	2.1493	1.4934	2.8218	2.3729	4.4911	4.2178	3.8850	3.7044
H5	2.7558	2.1493	3.9578	2.9621		1.7695	1.1123	4.0074	3.1075	2.9586	3.0380	2.1872	2.8825	3.7203	2.5006	2.6572
H6	2.6536	2.1917	4.2244	3.2196	1.7695		1.1051	4.1604	4.0074	3.3592	2.3684	2.2094	2.9622	4.0226	3.5074	3.0649
C7	2.2885	1.4934	3.3939	2.3376	1.1123	1.1051		3.3592	2.9586	2.4188	2.1357	1.5329	2.8398	3.5171	2.8237	2.5573
H8	4.2244	3.2196	2.6536	2.1917	4.0074	4.1604	3.3592		1.7695	1.1051	2.3684	2.2094	4.0226	2.9622	3.5074	3.0649
H9	3.9578	2.9622	2.7558	2.1493	3.1075	4.0074	2.9586	1.7695		1.1123	3.0380	2.1872	3.7203	2.8825	2.5006	2.6572
C10	3.3939	2.3376	2.2885	1.4934	2.9586	3.3592	2.4188	1.1051	1.1123		2.1357	1.5329	3.5171	2.8398	2.8237	2.5573
H11	3.7727	2.8218	3.7727	2.8218	3.0380	2.3684	2.1357	2.3684	3.0380	2.1357		1.1080	2.5089	2.5089	3.0710	2.1452
C12	3.4230	2.3729	3.4230	2.3729	2.1872	2.2094	1.5329	2.2094	2.1872	1.5329	1.1080		2.1731	2.1731	2.1566	1.5067
H13	5.1237	4.2178	5.5566	4.4911	2.8825	2.9622	2.8398	4.0226	3.7203	3.5171	2.5089	2.1731		1.7802	1.7813	1.1032
H14	5.5566	4.4911	5.1237	4.2178	3.7203	4.0226	3.5171	2.9622	2.8825	2.8398	2.5089	2.1731	1.7802		1.7813	1.1032
H15	4.8460	3.8850	4.8460	3.8850	2.5006	3.5074	2.8237	3.5074	2.5006	2.8237	3.0710	2.1566	1.7813	1.7813		1.1052
C16	4.7182	3.7044	4.7182	3.7044	2.6572	3.0649	2.5573	3.0649	2.6572	2.5573	2.1452	1.5067	1.1032	1.1032	1.1052

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	125.122	H1	C2	C7	123.568
C2	C4	H3	125.122	C2	C4	C10	111.234
C2	C7	H5	110.290	C2	C7	H6	114.182
C2	C7	C12	103.269	H3	C4	C10	123.568
C4	C2	C7	111.233	C4	C10	H8	114.182
C4	C10	H9	110.290	C4	C10	C12	103.269
H5	C7	H6	105.880	H5	C7	C12	110.552
H6	C7	C12	112.755	C7	C12	C10	104.177
C7	C12	H11	106.835	C7	C12	C16	114.562
H8	C10	H9	105.880	H8	C10	C12	112.755
H9	C10	C12	110.552	C10	C12	H11	106.834
C10	C12	C16	114.562	H11	C12	C16	109.307
C12	C16	H13	111.812	C12	C16	H14	111.812
C12	C16	H15	110.366	H13	C16	H14	107.580
H13	C16	H15	107.533	H14	C16	H15	107.533

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

using model chemistry: LSDA/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	H	0.105
2	C	-0.088
3	H	0.105
4	C	-0.088
5	H	0.133
6	H	0.132
7	C	-0.283
8	H	0.132
9	H	0.133
10	C	-0.283
11	H	0.132
12	C	-0.107
13	H	0.137
14	H	0.137
15	H	0.133
16	C	-0.430

	x	y	z	Total
	-0.220	0.000	0.004	0.220
CHELPG
AIM
ESP

	x	y	z
x	9.969	0.000	0.006
y	0.000	10.314	0.000
z	0.006	0.000	6.962

<r²>	0.000
(<r²>)^1/2	0.000

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

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

States and conformations

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