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	-47.647273
Energy at 298.15K	-47.656260
HF Energy	-47.647273
Nuclear repulsion energy	124.191120

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3400	3103	20.49
2	A'	3327	3036	16.27
3	A'	3293	3005	20.11
4	A'	3285	2998	16.74
5	A'	3158	2882	10.34
6	A'	1832	1671	169.79
7	A'	1621	1479	8.24
8	A'	1607	1466	26.42
9	A'	1555	1419	93.05
10	A'	1540	1405	20.13
11	A'	1331	1214	78.11
12	A'	1291	1178	11.88
13	A'	1209	1104	10.82
14	A'	1192	1088	15.99
15	A'	1081	987	38.10
16	A'	974	889	54.05
17	A'	882	805	0.10
18	A'	804	734	2.12
19	A'	627	572	18.42
20	A'	395	360	5.79
21	A'	249	227	6.17
22	A"	3384	3088	0.58
23	A"	3274	2987	22.91
24	A"	3238	2955	25.28
25	A"	1616	1475	14.17
26	A"	1588	1449	4.38
27	A"	1319	1204	0.28
28	A"	1253	1143	0.13
29	A"	1236	1128	6.90
30	A"	1177	1074	2.68
31	A"	984	898	0.00
32	A"	885	808	11.58
33	A"	656	599	5.66
34	A"	278	253	0.83
35	A"	143	130	0.01
36	A"	68	62	3.02

Atom	x (Å)	y (Å)	z (Å)
O1	-1.495	-0.581	0.000
C2	-0.274	-0.770	0.000
C3	0.304	-2.173	0.000
C4	0.692	0.374	0.000
C5	0.304	1.655	0.753
C6	0.304	1.655	-0.753
H7	-0.495	-2.901	0.000
H8	0.930	-2.320	-0.877
H9	0.930	-2.320	0.877
H10	1.729	0.097	0.000
H11	-0.647	1.643	1.250
H12	1.090	2.174	1.272
H13	-0.647	1.643	-1.250
H14	1.090	2.174	-1.272

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2358	2.4027	2.3862	2.9672	2.9672	2.5263	3.1103	3.1103	3.2951	2.6884	3.9859	2.6884	3.9859
C2	1.2358		1.5172	1.4974	2.6046	2.6046	2.1420	2.1493	2.1493	2.1832	2.7434	3.4849	2.7434	3.4849
C3	2.4027	1.5172		2.5765	3.9014	3.9014	1.0811	1.0869	1.0869	2.6804	4.1268	4.5967	4.1268	4.5967
C4	2.3862	1.4974	2.5765		1.5353	1.5353	3.4834	2.8433	2.8433	1.0743	2.2281	2.2393	2.2281	2.2393
C5	2.9672	2.6046	3.9014	1.5353		1.5054	4.6864	4.3414	4.0260	2.2416	1.0737	1.0748	2.2171	2.2325
C6	2.9672	2.6046	3.9014	1.5353	1.5054		4.6864	4.0260	4.3414	2.2416	2.2171	2.2325	1.0737	1.0748
H7	2.5263	2.1420	1.0811	3.4834	4.6864	4.6864		1.7709	1.7709	3.7332	4.7152	5.4664	4.7152	5.4664
H8	3.1103	2.1493	1.0869	2.8433	4.3414	4.0260	1.7709		1.7530	2.6927	4.7661	4.9836	4.2818	4.5141
H9	3.1103	2.1493	1.0869	2.8433	4.0260	4.3414	1.7709	1.7530		2.6927	4.2818	4.5141	4.7661	4.9836
H10	3.2951	2.1832	2.6804	1.0743	2.2416	2.2416	3.7332	2.6927	2.6927		3.0986	2.5178	3.0986	2.5178
H11	2.6884	2.7434	4.1268	2.2281	1.0737	2.2171	4.7152	4.7661	4.2818	3.0986		1.8163	2.4996	3.1075
H12	3.9859	3.4849	4.5967	2.2393	1.0748	2.2325	5.4664	4.9836	4.5141	2.5178	1.8163		3.1075	2.5436
H13	2.6884	2.7434	4.1268	2.2281	2.2171	1.0737	4.7152	4.2818	4.7661	3.0986	2.4996	3.1075		1.8163
H14	3.9859	3.4849	4.5967	2.2393	2.2325	1.0748	5.4664	4.5141	4.9836	2.5178	3.1075	2.5436	1.8163

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.220	O1	C2	C4	121.333
C2	C3	H7	109.913	C2	C3	H8	110.150
C2	C3	H9	110.150	C2	C4	C5	118.364
C2	C4	C6	118.364	C2	C4	H10	115.201
C3	C2	C4	117.447	C4	C5	C6	60.642
C4	C5	H11	116.182	C4	C5	H12	117.074
C4	C6	C5	60.642	C4	C6	H13	116.182
C4	C6	H14	117.074	C5	C4	C6	58.716
C5	C4	H10	117.315	C5	C6	H13	117.579
C5	C6	H14	118.878	C6	C4	H10	117.315
C6	C5	H11	117.579	C6	C5	H12	118.878
H7	C3	H8	109.544	H7	C3	H9	109.544
H8	C3	H9	107.501	H11	C5	H12	115.426
H13	C6	H14	115.426

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

using model chemistry: HF/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	O	-0.318
2	C	0.315
3	C	-0.645
4	C	-0.119
5	C	-0.338
6	C	-0.338
7	H	0.197
8	H	0.170
9	H	0.170
10	H	0.193
11	H	0.194
12	H	0.162
13	H	0.194
14	H	0.162

	x	y	z	Total
	3.661	-0.004	0.000	3.661
CHELPG
AIM
ESP

	x	y	z
x	7.898	0.083	0.000
y	0.083	8.702	0.000
z	0.000	0.000	6.818

<r²>	140.478
(<r²>)^1/2	11.852

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

using model chemistry: HF/CEP-121G

States and conformations

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