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	-269.891796
Energy at 298.15K
HF Energy	-269.695502
Nuclear repulsion energy	237.949368

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3162	3162	24.65
2	A₁	3094	3094	2.41
3	A₁	3072	3072	16.98
4	A₁	1702	1702	37.25
5	A₁	1583	1583	6.55
6	A₁	1537	1537	25.50
7	A₁	1489	1489	9.32
8	A₁	1389	1389	10.53
9	A₁	1140	1140	4.32
10	A₁	1022	1022	1.59
11	A₁	777	777	1.61
12	A₁	423	423	0.33
13	A₁	202	202	0.32
14	A₂	3167	3167	0.00
15	A₂	3093	3093	0.00
16	A₂	1584	1584	0.00
17	A₂	1321	1321	0.00
18	A₂	1067	1067	0.00
19	A₂	752	752	0.00
20	A₂	198	198	0.00
21	A₂	46	46	0.00
22	B₁	3167	3167	39.55
23	B₁	3103	3103	12.21
24	B₁	1585	1585	14.69
25	B₁	1362	1362	0.93
26	B₁	1187	1187	0.51
27	B₁	858	858	13.74
28	B₁	489	489	0.59
29	B₁	164	164	0.15
30	B₁	65	65	0.13
31	B₂	3161	3161	13.92
32	B₂	3094	3094	32.20
33	B₂	3063	3063	8.79
34	B₂	1583	1583	9.57
35	B₂	1531	1531	2.17
36	B₂	1490	1490	11.95
37	B₂	1395	1395	22.71
38	B₂	1153	1153	77.76
39	B₂	1056	1056	5.36
40	B₂	957	957	17.73
41	B₂	634	634	1.65
42	B₂	327	327	17.14

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.292
C2	0.000	0.000	0.050
C3	0.000	1.297	-0.759
C4	0.000	-1.297	-0.759
C5	0.000	2.535	0.152
C6	0.000	-2.535	0.152
H7	0.880	1.292	-1.415
H8	-0.880	1.292	-1.415
H9	-0.880	-1.292	-1.415
H10	0.880	-1.292	-1.415
H11	0.000	3.453	-0.441
H12	-0.881	2.529	0.797
H13	0.881	2.529	0.797
H14	0.000	-3.453	-0.441
H15	0.881	-2.529	0.797
H16	-0.881	-2.529	0.797

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2416	2.4263	2.4263	2.7794	2.7794	3.1258	3.1258	3.1258	3.1258	3.8629	2.7232	2.7232	3.8629	2.7232	2.7232
C2	1.2416		1.5284	1.5284	2.5373	2.5373	2.1425	2.1425	2.1425	2.1425	3.4874	2.7803	2.7803	3.4874	2.7803	2.7803
C3	2.4263	1.5284		2.5933	1.5379	3.9389	1.0973	1.0973	2.8119	2.8119	2.1794	2.1720	2.1720	4.7600	4.2231	4.2231
C4	2.4263	1.5284	2.5933		3.9389	1.5379	2.8119	2.8119	1.0973	1.0973	4.7600	4.2231	4.2231	2.1794	2.1720	2.1720
C5	2.7794	2.5373	1.5379	3.9389		5.0705	2.1854	2.1854	4.2286	4.2286	1.0925	1.0919	1.0919	6.0172	5.1806	5.1806
C6	2.7794	2.5373	3.9389	1.5379	5.0705		4.2286	4.2286	2.1854	2.1854	6.0172	5.1806	5.1806	1.0925	1.0919	1.0919
H7	3.1258	2.1425	1.0973	2.8119	2.1854	4.2286		1.7592	3.1264	2.5845	2.5279	3.0862	2.5347	4.9232	4.4155	4.7536
H8	3.1258	2.1425	1.0973	2.8119	2.1854	4.2286	1.7592		2.5845	3.1264	2.5279	2.5347	3.0862	4.9232	4.7536	4.4155
H9	3.1258	2.1425	2.8119	1.0973	4.2286	2.1854	3.1264	2.5845		1.7592	4.9232	4.4155	4.7536	2.5279	3.0862	2.5347
H10	3.1258	2.1425	2.8119	1.0973	4.2286	2.1854	2.5845	3.1264	1.7592		4.9232	4.7536	4.4155	2.5279	2.5347	3.0862
H11	3.8629	3.4874	2.1794	4.7600	1.0925	6.0172	2.5279	2.5279	4.9232	4.9232		1.7784	1.7784	6.9053	6.1716	6.1716
H12	2.7232	2.7803	2.1720	4.2231	1.0919	5.1806	3.0862	2.5347	4.4155	4.7536	1.7784		1.7621	6.1716	5.3560	5.0579
H13	2.7232	2.7803	2.1720	4.2231	1.0919	5.1806	2.5347	3.0862	4.7536	4.4155	1.7784	1.7621		6.1716	5.0579	5.3560
H14	3.8629	3.4874	4.7600	2.1794	6.0172	1.0925	4.9232	4.9232	2.5279	2.5279	6.9053	6.1716	6.1716		1.7784	1.7784
H15	2.7232	2.7803	4.2231	2.1720	5.1806	1.0919	4.4155	4.7536	3.0862	2.5347	6.1716	5.3560	5.0579	1.7784		1.7621
H16	2.7232	2.7803	4.2231	2.1720	5.1806	1.0919	4.7536	4.4155	2.5347	3.0862	6.1716	5.0579	5.3560	1.7784	1.7621

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.966	O1	C2	C4	121.966
C2	C3	C5	111.679	C2	C3	H7	108.247
C2	C3	H8	108.247	C2	C4	C6	111.679
C2	C4	H9	108.247	C2	C4	H10	108.247
C3	C2	C4	116.067	C3	C5	H11	110.755
C3	C5	H12	110.210	C3	C5	H13	110.210
C4	C6	H14	110.755	C4	C6	H15	110.210
C4	C6	H16	110.210	C5	C3	H7	110.953
C5	C3	H8	110.953	C6	C4	H9	110.953
C6	C4	H10	110.953	H7	C3	H8	106.569
H9	C4	H10	106.569	H11	C5	H12	109.002
H11	C5	H13	109.002	H12	C5	H13	107.589
H14	C6	H15	109.002	H14	C6	H16	109.002
H15	C6	H16	107.589

All results from a given calculation for C₅H₁₀O (3-Pentanone)

using model chemistry: B2PLYP/3-21G*

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	-0.439
2	C	0.457
3	C	-0.486
4	C	-0.486
5	C	-0.535
6	C	-0.535
7	H	0.212
8	H	0.212
9	H	0.212
10	H	0.212
11	H	0.182
12	H	0.203
13	H	0.203
14	H	0.182
15	H	0.203
16	H	0.203

<r²>	215.254
(<r²>)^1/2	14.672

All results from a given calculation for C5H10O (3-Pentanone)

using model chemistry: B2PLYP/3-21G*

States and conformations

All results from a given calculation for C₅H₁₀O (3-Pentanone)