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	-268.848294
Energy at 298.15K	-268.857270
HF Energy	-268.848294
Nuclear repulsion energy	231.585120

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3403	3071	12.11
2	A'	3330	3005	13.11
3	A'	3307	2985	8.20
4	A'	3306	2984	22.29
5	A'	3186	2875	6.05
6	A'	1996	1801	187.71
7	A'	1644	1484	14.27
8	A'	1593	1438	10.81
9	A'	1558	1407	91.34
10	A'	1521	1373	5.50
11	A'	1319	1190	36.57
12	A'	1296	1169	65.65
13	A'	1210	1092	13.73
14	A'	1186	1071	10.28
15	A'	1061	958	44.93
16	A'	988	892	25.89
17	A'	871	786	0.45
18	A'	807	728	0.15
19	A'	639	577	18.32
20	A'	398	360	4.92
21	A'	257	232	5.38
22	A"	3389	3059	0.34
23	A"	3300	2978	21.25
24	A"	3246	2930	17.15
25	A"	1605	1449	8.79
26	A"	1590	1435	1.63
27	A"	1320	1192	0.14
28	A"	1243	1122	0.68
29	A"	1224	1105	2.76
30	A"	1161	1048	3.24
31	A"	976	881	0.89
32	A"	902	814	6.06
33	A"	658	594	4.96
34	A"	282	255	0.92
35	A"	149	135	0.00
36	A"	69	63	2.11

Atom	x (Å)	y (Å)	z (Å)
O1	-1.465	-0.570	0.000
C2	-0.285	-0.758	0.000
C3	0.298	-2.152	0.000
C4	0.687	0.376	0.000
C5	0.298	1.632	0.740
C6	0.298	1.632	-0.740
H7	-0.498	-2.883	0.000
H8	0.927	-2.292	-0.875
H9	0.927	-2.292	0.875
H10	1.728	0.106	0.000
H11	-0.653	1.614	1.240
H12	1.082	2.157	1.258
H13	-0.653	1.614	-1.240
H14	1.082	2.157	-1.258

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.1956	2.3689	2.3511	2.9170	2.9170	2.5070	3.0747	3.0747	3.2646	2.6392	3.9378	2.6392	3.9378
C2	1.1956		1.5104	1.4936	2.5696	2.5696	2.1353	2.1416	2.1416	2.1908	2.7015	3.4566	2.7015	3.4566
C3	2.3689	1.5104		2.5576	3.8558	3.8558	1.0810	1.0865	1.0865	2.6725	4.0767	4.5565	4.0767	4.5565
C4	2.3511	1.4936	2.5576		1.5090	1.5090	3.4677	2.8186	2.8186	1.0761	2.2053	2.2157	2.2053	2.2157
C5	2.9170	2.5696	3.8558	1.5090		1.4806	4.6443	4.2905	3.9770	2.2189	1.0745	1.0755	2.1966	2.2093
C6	2.9170	2.5696	3.8558	1.5090	1.4806		4.6443	3.9770	4.2905	2.2189	2.1966	2.2093	1.0745	1.0755
H7	2.5070	2.1353	1.0810	3.4677	4.6443	4.6443		1.7731	1.7731	3.7269	4.6668	5.4294	4.6668	5.4294
H8	3.0747	2.1416	1.0865	2.8186	4.2905	3.9770	1.7731		1.7503	2.6759	4.7142	4.9368	4.2290	4.4686
H9	3.0747	2.1416	1.0865	2.8186	3.9770	4.2905	1.7731	1.7503		2.6759	4.2290	4.4686	4.7142	4.9368
H10	3.2646	2.1908	2.6725	1.0761	2.2189	2.2189	3.7269	2.6759	2.6759		3.0792	2.4916	3.0792	2.4916
H11	2.6392	2.7015	4.0767	2.2053	1.0745	2.1966	4.6668	4.7142	4.2290	3.0792		1.8177	2.4792	3.0888
H12	3.9378	3.4566	4.5565	2.2157	1.0755	2.2093	5.4294	4.9368	4.4686	2.4916	1.8177		3.0888	2.5154
H13	2.6392	2.7015	4.0767	2.2053	2.1966	1.0745	4.6668	4.2290	4.7142	3.0792	2.4792	3.0888		1.8177
H14	3.9378	3.4566	4.5565	2.2157	2.2093	1.0755	5.4294	4.4686	4.9368	2.4916	3.0888	2.5154	1.8177

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.759	O1	C2	C4	121.520
C2	C3	H7	109.861	C2	C3	H8	110.037
C2	C3	H9	110.037	C2	C4	C5	117.694
C2	C4	C6	117.694	C2	C4	H10	116.031
C3	C2	C4	116.721	C4	C5	C6	60.621
C4	C5	H11	116.198	C4	C5	H12	117.044
C4	C6	C5	60.621	C4	C6	H13	116.198
C4	C6	H14	117.044	C5	C4	C6	58.758
C5	C4	H10	117.283	C5	C6	H13	117.692
C5	C6	H14	118.758	C6	C4	H10	117.283
C6	C5	H11	117.692	C6	C5	H12	118.758
H7	C3	H8	109.778	H7	C3	H9	109.778
H8	C3	H9	107.313	H11	C5	H12	115.447
H13	C6	H14	115.447

All results from a given calculation for C₅H₈O (Methyl cyclopropyl ketone)

using model chemistry: HF/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	O	-0.554
2	C	0.540
3	C	-0.418
4	C	-0.273
5	C	-0.240
6	C	-0.240
7	H	0.157
8	H	0.138
9	H	0.138
10	H	0.142
11	H	0.167
12	H	0.139
13	H	0.167
14	H	0.139

	x	y	z	Total
	3.016	-0.021	0.000	3.016
CHELPG
AIM
ESP

	x	y	z
x	7.357	0.119	0.000
y	0.119	8.298	0.000
z	0.000	0.000	6.348

<r²>	167.491
(<r²>)^1/2	12.942

All results from a given calculation for C5H8O (Methyl cyclopropyl ketone)

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

States and conformations

All results from a given calculation for C₅H₈O (Methyl cyclopropyl ketone)