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	-270.320499
Energy at 298.15K	-270.312881
HF Energy	-268.834864
Nuclear repulsion energy	231.505711

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3421	3223	13.09
2	A'	3346	3153	13.70
3	A'	3326	3134	9.99
4	A'	3324	3132	21.39
5	A'	3205	3020	6.26
6	A'	1997	1881	187.77
7	A'	1655	1560	13.04
8	A'	1610	1517	10.50
9	A'	1567	1477	86.69
10	A'	1535	1446	5.80
11	A'	1324	1248	41.15
12	A'	1301	1225	62.84
13	A'	1215	1145	13.83
14	A'	1190	1122	10.28
15	A'	1067	1005	46.52
16	A'	990	933	26.91
17	A'	875	824	0.41
18	A'	808	761	0.14
19	A'	639	602	18.27
20	A'	398	375	4.80
21	A'	258	243	5.20
22	A"	3407	3210	0.32
23	A"	3320	3128	21.45
24	A"	3261	3073	17.46
25	A"	1620	1527	8.62
26	A"	1603	1510	1.10
27	A"	1327	1250	0.15
28	A"	1249	1177	0.78
29	A"	1229	1158	2.63
30	A"	1169	1101	3.26
31	A"	980	923	0.73
32	A"	905	852	6.12
33	A"	659	621	5.24
34	A"	283	266	0.90
35	A"	148	139	0.00
36	A"	70	66	2.05

Atom	x (Å)	y (Å)	z (Å)
O1	-1.482	-0.539	0.000
C2	-0.271	-0.754	0.000
C3	0.296	-2.152	0.000
C4	0.706	0.366	0.000
C5	0.296	1.621	0.743
C6	0.296	1.621	-0.743
H7	-0.517	-2.878	0.000
H8	0.927	-2.300	-0.882
H9	0.927	-2.300	0.882
H10	1.760	0.104	0.000
H11	-0.666	1.572	1.241
H12	1.074	2.165	1.267
H13	-0.666	1.572	-1.241
H14	1.074	2.165	-1.267

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2302	2.4008	2.3686	2.8946	2.8946	2.5305	3.1125	3.1125	3.3058	2.5814	3.9307	2.5814	3.9307
C2	1.2302		1.5087	1.4865	2.5516	2.5516	2.1386	2.1462	2.1462	2.2051	2.6654	3.4542	2.6654	3.4542
C3	2.4008	1.5087		2.5512	3.8447	3.8447	1.0902	1.0948	1.0948	2.6895	4.0411	4.5653	4.0411	4.5653
C4	2.3686	1.4865	2.5512		1.5143	1.5143	3.4673	2.8174	2.8174	1.0859	2.2082	2.2304	2.2082	2.2304
C5	2.8946	2.5516	3.8447	1.5143		1.4851	4.6315	4.2909	3.9739	2.2347	1.0844	1.0844	2.2051	2.2224
C6	2.8946	2.5516	3.8447	1.5143	1.4851		4.6315	3.9739	4.2909	2.2347	2.2051	2.2224	1.0844	1.0844
H7	2.5305	2.1386	1.0902	3.4673	4.6315	4.6315		1.7881	1.7881	3.7523	4.6222	5.4375	4.6222	5.4375
H8	3.1125	2.1462	1.0948	2.8174	4.2909	3.9739	1.7881		1.7640	2.6933	4.6946	4.9575	4.2025	4.4841
H9	3.1125	2.1462	1.0948	2.8174	3.9739	4.2909	1.7881	1.7640		2.6933	4.2025	4.4841	4.6946	4.9575
H10	3.3058	2.2051	2.6895	1.0859	2.2347	2.2347	3.7523	2.6933	2.6933		3.0950	2.5143	3.0950	2.5143
H11	2.5814	2.6654	4.0411	2.2082	1.0844	2.2051	4.6222	4.6946	4.2025	3.0950		1.8380	2.4822	3.1093
H12	3.9307	3.4542	4.5653	2.2304	1.0844	2.2224	5.4375	4.9575	4.4841	2.5143	1.8380		3.1093	2.5338
H13	2.5814	2.6654	4.0411	2.2082	2.2051	1.0844	4.6222	4.2025	4.6946	3.0950	2.4822	3.1093		1.8380
H14	3.9307	3.4542	4.5653	2.2304	2.2224	1.0844	5.4375	4.4841	4.9575	2.5143	3.1093	2.5338	1.8380

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.770	O1	C2	C4	121.551
C2	C3	H7	109.903	C2	C3	H8	110.115
C2	C3	H9	110.115	C2	C4	C5	117.753
C2	C4	C6	117.753	C2	C4	H10	115.995
C3	C2	C4	116.679	C4	C5	C6	60.624
C4	C5	H11	116.273	C4	C5	H12	117.051
C4	C6	C5	60.624	C4	C6	H13	116.273
C4	C6	H14	117.051	C5	C4	C6	58.752
C5	C4	H10	117.255	C5	C6	H13	117.751
C5	C6	H14	118.770	C6	C4	H10	117.255
C6	C5	H11	117.751	C6	C5	H12	118.770
H7	C3	H8	109.691	H7	C3	H9	109.691
H8	C3	H9	107.286	H11	C5	H12	115.354
H13	C6	H14	115.354

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

using model chemistry: G3

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

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

using model chemistry: G3

States and conformations

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