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	-269.082185
Energy at 298.15K	-269.090695
HF Energy	-269.082185
Nuclear repulsion energy	232.072380

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3191	3132	0.48
2	A'	3123	3065	3.98
3	A'	3120	3062	5.51
4	A'	3084	3026	6.39
5	A'	2985	2929	0.62
6	A'	1781	1748	101.48
7	A'	1446	1419	35.64
8	A'	1401	1375	25.12
9	A'	1384	1358	130.59
10	A'	1313	1288	23.80
11	A'	1220	1197	5.47
12	A'	1169	1147	57.46
13	A'	1076	1056	15.68
14	A'	1019	1000	14.51
15	A'	958	940	38.87
16	A'	931	914	1.46
17	A'	787	772	4.46
18	A'	754	740	0.70
19	A'	585	574	9.06
20	A'	368	361	4.90
21	A'	243	239	4.95
22	A"	3180	3120	0.60
23	A"	3085	3027	7.34
24	A"	3061	3004	1.56
25	A"	1411	1384	13.09
26	A"	1377	1352	9.66
27	A"	1166	1144	0.06
28	A"	1078	1058	2.42
29	A"	1042	1023	1.12
30	A"	1005	986	9.11
31	A"	875	859	0.38
32	A"	818	803	4.29
33	A"	587	576	0.40
34	A"	253	248	0.22
35	A"	131	128	0.46
36	A"	80	78	2.45

Atom	x (Å)	y (Å)	z (Å)
O1	-1.308	-0.831	0.000
C2	-0.085	-0.785	0.000
C3	0.759	-2.017	0.000
C4	0.620	0.513	0.000
C5	-0.085	1.627	0.738
C6	-0.085	1.627	-0.738
H7	0.122	-2.913	0.000
H8	1.422	-2.026	-0.884
H9	1.422	-2.026	0.884
H10	1.715	0.497	0.000
H11	-1.014	1.317	1.229
H12	0.536	2.348	1.276
H13	-1.014	1.317	-1.229
H14	0.536	2.348	-1.276

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2232	2.3830	2.3496	2.8421	2.8421	2.5258	3.1077	3.1077	3.3012	2.4921	3.8897	2.4921	3.8897
C2	1.2232		1.4938	1.4771	2.5221	2.5221	2.1378	2.1427	2.1427	2.2099	2.6063	3.4392	2.6063	3.4392
C3	2.3830	1.4938		2.5341	3.8127	3.8127	1.0985	1.1045	1.1045	2.6898	3.9716	4.5532	3.9716	4.5532
C4	2.3496	1.4771	2.5341		1.5107	1.5107	3.4615	2.8052	2.8052	1.0951	2.1971	2.2364	2.1971	2.2364
C5	2.8421	2.5221	3.8127	1.5107		1.4753	4.6037	4.2710	3.9540	2.2497	1.0954	1.0934	2.1969	2.2269
C6	2.8421	2.5221	3.8127	1.5107	1.4753		4.6037	3.9540	4.2710	2.2497	2.1969	2.2269	1.0954	1.0934
H7	2.5258	2.1378	1.0985	3.4615	4.6037	4.6037		1.8042	1.8042	3.7631	4.5491	5.4288	4.5491	5.4288
H8	3.1077	2.1427	1.1045	2.8052	4.2710	3.9540	1.8042		1.7672	2.6891	4.6446	4.9575	4.1507	4.4797
H9	3.1077	2.1427	1.1045	2.8052	3.9540	4.2710	1.8042	1.7672		2.6891	4.1507	4.4797	4.6446	4.9575
H10	3.3012	2.2099	2.6898	1.0951	2.2497	2.2497	3.7631	2.6891	2.6891		3.1033	2.5383	3.1033	2.5383
H11	2.4921	2.6063	3.9716	2.1971	1.0954	2.1969	4.5491	4.6446	4.1507	3.1033		1.8620	2.4582	3.1207
H12	3.8897	3.4392	4.5532	2.2364	1.0934	2.2269	5.4288	4.9575	4.4797	2.5383	1.8620		3.1207	2.5512
H13	2.4921	2.6063	3.9716	2.1971	2.1969	1.0954	4.5491	4.1507	4.6446	3.1033	2.4582	3.1207		1.8620
H14	3.8897	3.4392	4.5532	2.2364	2.2269	1.0934	5.4288	4.4797	4.9575	2.5383	3.1207	2.5512	1.8620

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.273	O1	C2	C4	120.656
C2	C3	H7	110.177	C2	C3	H8	110.210
C2	C3	H9	110.210	C2	C4	C5	115.154
C2	C4	C6	115.154	C2	C4	H10	117.680
C3	C2	C4	117.071	C4	C5	C6	60.773
C4	C5	H11	113.985	C4	C5	H12	117.468
C4	C6	C5	60.773	C4	C6	H13	113.985
C4	C6	H14	117.468	C5	C4	C6	58.454
C5	C4	H10	118.523	C5	C6	H13	116.660
C5	C6	H14	119.475	C6	C4	H10	118.523
C6	C5	H11	116.660	C6	C5	H12	119.475
H7	C3	H8	109.956	H7	C3	H9	109.956
H8	C3	H9	106.262	H11	C5	H12	116.577
H13	C6	H14	116.577

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

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	O	-0.414
2	C	0.387
3	C	-0.511
4	C	-0.176
5	C	-0.278
6	C	-0.278
7	H	0.171
8	H	0.168
9	H	0.168
10	H	0.125
11	H	0.171
12	H	0.148
13	H	0.171
14	H	0.148

	x	y	z	Total
	2.689	0.507	0.000	2.736
CHELPG
AIM
ESP

	x	y	z
x	7.862	-0.169	0.000
y	-0.169	9.615	0.000
z	0.000	0.000	6.621

<r²>	164.390
(<r²>)^1/2	12.821

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

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

States and conformations

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