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	-270.345377
Energy at 298.15K	-270.354023
HF Energy	-270.345377
Nuclear repulsion energy	231.544946

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3254	3128	3.59
2	A'	3188	3064	8.10
3	A'	3170	3047	8.99
4	A'	3154	3032	9.73
5	A'	3048	2929	2.15
6	A'	1802	1731	142.45
7	A'	1491	1433	15.02
8	A'	1457	1400	15.68
9	A'	1422	1367	115.88
10	A'	1371	1318	17.56
11	A'	1236	1188	2.29
12	A'	1199	1153	85.47
13	A'	1113	1070	15.10
14	A'	1058	1017	10.13
15	A'	974	936	54.72
16	A'	941	904	8.35
17	A'	809	778	2.80
18	A'	758	729	0.26
19	A'	598	574	10.58
20	A'	375	360	4.36
21	A'	238	228	4.49
22	A"	3240	3114	0.39
23	A"	3153	3030	13.49
24	A"	3112	2991	6.05
25	A"	1468	1411	9.78
26	A"	1449	1392	5.54
27	A"	1212	1165	0.29
28	A"	1127	1083	1.71
29	A"	1097	1055	2.17
30	A"	1049	1008	4.46
31	A"	891	856	0.62
32	A"	845	812	5.22
33	A"	604	581	1.00
34	A"	255	245	0.34
35	A"	142	136	0.03
36	A"	65	62	1.98

Atom	x (Å)	y (Å)	z (Å)
C1	-0.301	-2.142	0.000
C2	0.287	-0.754	0.000
O3	1.478	-0.561	0.000
C4	-0.690	0.369	0.000
C5	-0.301	1.625	0.740
C6	-0.301	1.625	-0.740
H7	0.496	-2.881	0.000
H8	-0.936	-2.279	0.879
H9	-0.936	-2.279	-0.879
H10	-1.738	0.097	0.000
H11	0.657	1.597	1.241
H12	0.657	1.597	-1.241
H13	-1.089	2.150	1.263
H14	-1.089	2.150	-1.263

	C1	C2	O3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5071	2.3802	2.5407	3.8387	3.8387	1.0874	1.0928	1.0928	2.6599	4.0539	4.0539	4.5423	4.5423
C2	1.5071		1.2070	1.4884	2.5599	2.5599	2.1370	2.1433	2.1433	2.1959	2.6837	2.6837	3.4526	3.4526
O3	2.3802	1.2070		2.3593	2.9142	2.9142	2.5189	3.0910	3.0910	3.2825	2.6207	2.6207	3.9415	3.9415
C4	2.5407	1.4884	2.3593		1.5087	1.5087	3.4596	2.8011	2.8011	1.0824	2.2049	2.2049	2.2193	2.2193
C5	3.8387	2.5599	2.9142	1.5087		1.4802	4.6352	3.9579	4.2739	2.2239	1.0818	2.2007	1.0816	2.2156
C6	3.8387	2.5599	2.9142	1.5087	1.4802		4.6352	4.2739	3.9579	2.2239	2.2007	1.0818	2.2156	1.0816
H7	1.0874	2.1370	2.5189	3.4596	4.6352	4.6352		1.7852	1.7852	3.7226	4.6488	4.6488	5.4235	5.4235
H8	1.0928	2.1433	3.0910	2.8011	3.9579	4.2739	1.7852		1.7572	2.6571	4.2064	4.6961	4.4482	4.9219
H9	1.0928	2.1433	3.0910	2.8011	4.2739	3.9579	1.7852	1.7572		2.6571	4.6961	4.2064	4.9219	4.4482
H10	2.6599	2.1959	3.2825	1.0824	2.2239	2.2239	3.7226	2.6571	2.6571		3.0862	3.0862	2.4958	2.4958
H11	4.0539	2.6837	2.6207	2.2049	1.0818	2.2007	4.6488	4.2064	4.6961	3.0862		2.4811	1.8324	3.1024
H12	4.0539	2.6837	2.6207	2.2049	2.2007	1.0818	4.6488	4.6961	4.2064	3.0862	2.4811		3.1024	1.8324
H13	4.5423	3.4526	3.9415	2.2193	1.0816	2.2156	5.4235	4.4482	4.9219	2.4958	1.8324	3.1024		2.5259
H14	4.5423	3.4526	3.9415	2.2193	2.2156	1.0816	5.4235	4.9219	4.4482	2.4958	3.1024	1.8324	2.5259

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.164	O1	C2	C4	116.028
C2	C3	H7	57.859	C2	C3	H8	30.683
C2	C3	H9	30.683	C2	C4	C5	117.324
C2	C4	C6	117.324	C2	C4	H10	116.451
C3	C2	C4	121.808	C4	C5	C6	60.622
C4	C5	H11	115.692	C4	C5	H12	70.125
C4	C6	C5	60.622	C4	C6	H13	70.243
C4	C6	H14	116.951	C5	C4	C6	58.756
C5	C4	H10	117.303	C5	C6	H13	25.299
C5	C6	H14	118.908	C6	C4	H10	117.303
C6	C5	H11	117.554	C6	C5	H12	25.838
H7	C3	H8	35.278	H7	C3	H9	35.278
H8	C3	H9	33.028	H11	C5	H12	91.715
H13	C6	H14	93.608

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

using model chemistry: HSEh1PBE/cc-pVTZ

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	C	-0.297
2	C	0.202
3	O	-0.294
4	C	-0.094
5	C	-0.214
6	C	-0.214
7	H	0.114
8	H	0.105
9	H	0.105
10	H	0.109
11	H	0.125
12	H	0.125
13	H	0.113
14	H	0.113

	x	y	z	Total
	-2.845	0.005	0.000	2.845
CHELPG
AIM
ESP

	x	y	z
x	8.387	0.132	0.000
y	0.132	10.374	0.000
z	0.000	0.000	7.436

<r²>	166.660
(<r²>)^1/2	12.910

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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