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	-270.445757
Energy at 298.15K	-270.454367
HF Energy	-270.445757
Nuclear repulsion energy	230.312761

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3265	3124	5.98
2	A'	3192	3054	10.89
3	A'	3183	3045	9.05
4	A'	3167	3030	10.52
5	A'	3056	2924	2.84
6	A'	1813	1734	122.95
7	A'	1515	1449	11.43
8	A'	1489	1424	12.86
9	A'	1433	1371	112.31
10	A'	1397	1337	11.11
11	A'	1242	1189	5.61
12	A'	1207	1154	90.52
13	A'	1120	1072	17.73
14	A'	1070	1024	11.18
15	A'	982	940	50.36
16	A'	941	901	10.89
17	A'	815	779	2.62
18	A'	761	728	0.11
19	A'	594	568	9.90
20	A'	373	357	4.23
21	A'	238	228	4.57
22	A"	3252	3111	0.45
23	A"	3165	3028	14.69
24	A"	3122	2987	8.10
25	A"	1499	1434	10.65
26	A"	1472	1408	3.81
27	A"	1221	1168	0.13
28	A"	1135	1086	2.01
29	A"	1097	1049	1.90
30	A"	1059	1014	6.74
31	A"	891	852	0.06
32	A"	847	810	4.66
33	A"	606	580	1.37
34	A"	255	244	0.29
35	A"	142	136	0.12
36	A"	70	67	2.11

Atom	x (Å)	y (Å)	z (Å)
O1	-1.481	-0.557	0.000
C2	-0.279	-0.757	0.000
C3	0.299	-2.156	0.000
C4	0.698	0.369	0.000
C5	0.299	1.633	0.743
C6	0.299	1.633	-0.743
H7	-0.506	-2.893	0.000
H8	0.936	-2.304	-0.881
H9	0.936	-2.304	0.881
H10	1.752	0.102	0.000
H11	-0.664	1.595	1.243
H12	1.084	2.165	1.271
H13	-0.664	1.595	-1.243
H14	1.084	2.165	-1.271

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2190	2.3929	2.3684	2.9177	2.9177	2.5321	3.1101	3.1101	3.2998	2.6157	3.9505	2.6157	3.9505
C2	1.2190		1.5129	1.4918	2.5687	2.5687	2.1479	2.1551	2.1551	2.2055	2.6885	3.4664	2.6885	3.4664
C3	2.3929	1.5129		2.5565	3.8604	3.8604	1.0917	1.0974	1.0974	2.6850	4.0671	4.5719	4.0671	4.5719
C4	2.3684	1.4918	2.5565		1.5189	1.5189	3.4780	2.8251	2.8251	1.0870	2.2147	2.2335	2.2147	2.2335
C5	2.9177	2.5687	3.8604	1.5189		1.4850	4.6566	4.3060	3.9905	2.2376	1.0862	1.0863	2.2072	2.2258
C6	2.9177	2.5687	3.8604	1.5189	1.4850		4.6566	3.9905	4.3060	2.2376	2.2072	2.2258	1.0862	1.0863
H7	2.5321	2.1479	1.0917	3.4780	4.6566	4.6566		1.7894	1.7894	3.7511	4.6600	5.4528	4.6600	5.4528
H8	3.1101	2.1551	1.0974	2.8251	4.3060	3.9905	1.7894		1.7625	2.6894	4.7199	4.9628	4.2303	4.4889
H9	3.1101	2.1551	1.0974	2.8251	3.9905	4.3060	1.7894	1.7625		2.6894	4.2303	4.4889	4.7199	4.9628
H10	3.2998	2.2055	2.6850	1.0870	2.2376	2.2376	3.7511	2.6894	2.6894		3.1007	2.5135	3.1007	2.5135
H11	2.6157	2.6885	4.0671	2.2147	1.0862	2.2072	4.6600	4.7199	4.2303	3.1007		1.8398	2.4862	3.1150
H12	3.9505	3.4664	4.5719	2.2335	1.0863	2.2258	5.4528	4.9628	4.4889	2.5135	1.8398		3.1150	2.5414
H13	2.6157	2.6885	4.0671	2.2147	2.2072	1.0862	4.6600	4.2303	4.7199	3.1007	2.4862	3.1150		1.8398
H14	3.9505	3.4664	4.5719	2.2335	2.2258	1.0863	5.4528	4.4889	4.9628	2.5135	3.1150	2.5414	1.8398

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.938	O1	C2	C4	121.453
C2	C3	H7	110.058	C2	C3	H8	110.289
C2	C3	H9	110.289	C2	C4	C5	117.119
C2	C4	C6	117.119	C2	C4	H10	116.695
C3	C2	C4	116.610	C4	C5	C6	60.734
C4	C5	H11	115.458	C4	C5	H12	117.071
C4	C6	C5	60.734	C4	C6	H13	115.458
C4	C6	H14	117.071	C5	C4	C6	58.531
C5	C4	H10	117.369	C5	C6	H13	117.445
C5	C6	H14	119.094	C6	C4	H10	117.369
C6	C5	H11	117.445	C6	C5	H12	119.094
H7	C3	H8	109.655	H7	C3	H9	109.655
H8	C3	H9	106.839	H11	C5	H12	115.742
H13	C6	H14	115.742

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

using model chemistry: B3PW91/6-31G*

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	-0.469
2	C	0.476
3	C	-0.611
4	C	-0.249
5	C	-0.347
6	C	-0.347
7	H	0.204
8	H	0.193
9	H	0.193
10	H	0.172
11	H	0.208
12	H	0.184
13	H	0.208
14	H	0.184

	x	y	z	Total
	2.776	0.036	0.000	2.776
CHELPG
AIM
ESP

	x	y	z
x	7.654	0.216	0.000
y	0.216	9.101	0.000
z	0.000	0.000	6.458

<r²>	167.855
(<r²>)^1/2	12.956

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

using model chemistry: B3PW91/6-31G*

States and conformations

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