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	-266.849647
Energy at 298.15K	-266.857893
HF Energy	-266.849647
Nuclear repulsion energy	226.088235

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3603	3179	3.38
2	A'	3548	3130	0.49
3	A'	3511	3097	1.01
4	A'	3448	3042	2.66
5	A'	3352	2957	1.86
6	A'	1890	1667	25.08
7	A'	1671	1474	6.42
8	A'	1640	1446	7.11
9	A'	1544	1362	12.08
10	A'	1501	1324	39.00
11	A'	1332	1175	0.97
12	A'	1250	1102	90.88
13	A'	1228	1084	14.53
14	A'	1179	1040	9.37
15	A'	1072	946	18.23
16	A'	1024	903	0.07
17	A'	853	752	0.96
18	A'	792	699	0.91
19	A'	587	518	6.79
20	A'	366	323	1.26
21	A'	208	184	1.44
22	A"	3598	3173	0.01
23	A"	3520	3105	0.09
24	A"	3441	3035	5.28
25	A"	1672	1475	6.24
26	A"	1592	1405	1.37
27	A"	1305	1151	0.05
28	A"	1245	1099	1.10
29	A"	1221	1077	1.53
30	A"	1128	995	3.07
31	A"	1035	913	2.94
32	A"	905	798	1.27
33	A"	603	532	0.12
34	A"	246	217	0.00
35	A"	153	135	0.04
36	A"	35	31	0.77

Atom	x (Å)	y (Å)	z (Å)
O1	-1.546	-0.581	0.000
C2	-0.313	-0.774	0.000
C3	0.327	-2.187	0.000
C4	0.697	0.383	0.000
C5	0.327	1.659	0.754
C6	0.327	1.659	-0.754
H7	-0.453	-2.958	0.000
H8	0.960	-2.312	-0.889
H9	0.960	-2.312	0.889
H10	1.751	0.089	0.000
H11	-0.644	1.663	1.258
H12	1.123	2.192	1.280
H13	-0.644	1.663	-1.258
H14	1.123	2.192	-1.280

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2477	2.4670	2.4414	3.0151	3.0151	2.6166	3.1727	3.1727	3.3640	2.7256	4.0555	2.7256	4.0555
C2	1.2477		1.5514	1.5359	2.6258	2.6258	2.1890	2.1855	2.1855	2.2369	2.7618	3.5346	2.7618	3.5346
C3	2.4670	1.5514		2.5967	3.9190	3.9190	1.0966	1.0988	1.0988	2.6847	4.1647	4.6309	4.1647	4.6309
C4	2.4414	1.5359	2.5967		1.5276	1.5276	3.5337	2.8496	2.8496	1.0939	2.2402	2.2563	2.2402	2.2563
C5	3.0151	2.6258	3.9190	1.5276		1.5086	4.7427	4.3433	4.0227	2.2499	1.0934	1.0928	2.2339	2.2487
C6	3.0151	2.6258	3.9190	1.5276	1.5086		4.7427	4.0227	4.3433	2.2499	2.2339	2.2487	1.0934	1.0928
H7	2.6166	2.1890	1.0966	3.5337	4.7427	4.7427		1.7905	1.7905	3.7605	4.7930	5.5357	4.7930	5.5357
H8	3.1727	2.1855	1.0988	2.8496	4.3433	4.0227	1.7905		1.7782	2.6790	4.7934	5.0010	4.3016	4.5230
H9	3.1727	2.1855	1.0988	2.8496	4.0227	4.3433	1.7905	1.7782		2.6790	4.3016	4.5230	4.7934	5.0010
H10	3.3640	2.2369	2.6847	1.0939	2.2499	2.2499	3.7605	2.6790	2.6790		3.1296	2.5407	3.1296	2.5407
H11	2.7256	2.7618	4.1647	2.2402	1.0934	2.2339	4.7930	4.7934	4.3016	3.1296		1.8443	2.5155	3.1371
H12	4.0555	3.5346	4.6309	2.2563	1.0928	2.2487	5.5357	5.0010	4.5230	2.5407	1.8443		3.1371	2.5602
H13	2.7256	2.7618	4.1647	2.2402	2.2339	1.0934	4.7930	4.3016	4.7934	3.1296	2.5155	3.1371		1.8443
H14	4.0555	3.5346	4.6309	2.2563	2.2487	1.0928	5.5357	4.5230	5.0010	2.5407	3.1371	2.5602	1.8443

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	123.244	O1	C2	C4	122.244
C2	C3	H7	110.337	C2	C3	H8	109.934
C2	C3	H9	109.934	C2	C4	C5	117.993
C2	C4	C6	117.993	C2	C4	H10	115.530
C3	C2	C4	114.512	C4	C5	C6	60.410
C4	C5	H11	116.474	C4	C5	H12	117.916
C4	C6	C5	60.410	C4	C6	H13	116.474
C4	C6	H14	117.916	C5	C4	C6	59.181
C5	C4	H10	117.275	C5	C6	H13	117.412
C5	C6	H14	118.759	C6	C4	H10	117.275
C6	C5	H11	117.412	C6	C5	H12	118.759
H7	C3	H8	109.284	H7	C3	H9	109.284
H8	C3	H9	108.026	H11	C5	H12	115.044
H13	C6	H14	115.044

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

using model chemistry: PBE1PBE/STO-3G

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	-0.190
2	C	0.159
3	C	-0.257
4	C	-0.112
5	C	-0.168
6	C	-0.168
7	H	0.092
8	H	0.090
9	H	0.090
10	H	0.087
11	H	0.097
12	H	0.091
13	H	0.097
14	H	0.091

	x	y	z	Total
	1.755	-0.051	0.000	1.756
CHELPG
AIM
ESP

	x	y	z
x	4.438	0.164	0.000
y	0.164	4.915	0.000
z	0.000	0.000	3.260

<r²>	172.531
(<r²>)^1/2	13.135

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

using model chemistry: PBE1PBE/STO-3G

States and conformations

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