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	-270.140913
Energy at 298.15K
HF Energy	-270.140913
Nuclear repulsion energy	240.373584

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3233	2931	54.89	76.08	0.75	0.86
2	A₁	3176	2879	0.46	403.43	0.00	0.00
3	A₁	3162	2866	34.08	107.08	0.19	0.32
4	A₁	1974	1789	190.12	6.75	0.54	0.70
5	A₁	1616	1465	7.77	5.86	0.74	0.85
6	A₁	1587	1439	12.63	16.10	0.74	0.85
7	A₁	1543	1399	8.93	1.70	0.52	0.68
8	A₁	1489	1349	1.52	1.26	0.72	0.84
9	A₁	1203	1090	4.56	10.21	0.11	0.19
10	A₁	1081	980	1.62	4.50	0.31	0.47
11	A₁	840	761	0.27	11.67	0.15	0.26
12	A₁	430	390	0.62	5.72	0.16	0.28
13	A₁	207	188	0.89	0.08	0.40	0.57
14	A₂	3248	2944	0.00	10.82	0.75	0.86
15	A₂	3172	2875	0.00	0.01	0.75	0.86
16	A₂	1608	1458	0.00	14.77	0.75	0.86
17	A₂	1373	1244	0.00	5.78	0.75	0.86
18	A₂	1089	987	0.00	1.65	0.75	0.86
19	A₂	769	697	0.00	0.17	0.75	0.86
20	A₂	242	219	0.00	0.04	0.75	0.86
21	A₂	21	19	0.00	0.00	0.75	0.86
22	B₁	3248	2944	76.96	52.05	0.75	0.86
23	B₁	3187	2888	25.86	143.72	0.75	0.86
24	B₁	1609	1458	12.01	0.05	0.75	0.86
25	B₁	1421	1288	0.56	0.08	0.75	0.86
26	B₁	1249	1132	0.04	0.09	0.75	0.86
27	B₁	888	804	8.04	0.64	0.75	0.86
28	B₁	508	461	0.70	0.30	0.75	0.86
29	B₁	225	204	0.44	0.01	0.75	0.86
30	B₁	68	61	0.47	0.01	0.75	0.86
31	B₂	3233	2930	15.14	51.54	0.75	0.86
32	B₂	3175	2878	60.78	9.29	0.75	0.86
33	B₂	3150	2855	20.49	0.06	0.75	0.86
34	B₂	1617	1466	10.29	0.19	0.75	0.86
35	B₂	1575	1428	1.87	0.31	0.75	0.86
36	B₂	1544	1400	3.33	0.09	0.75	0.86
37	B₂	1523	1381	21.78	1.02	0.75	0.86
38	B₂	1231	1116	66.39	2.57	0.75	0.86
39	B₂	1097	994	11.61	0.98	0.75	0.86
40	B₂	1016	921	16.26	3.33	0.75	0.86
41	B₂	674	611	10.89	1.80	0.75	0.86
42	B₂	331	300	13.44	0.20	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.266
C2	0.000	0.000	0.079
C3	0.000	1.287	-0.723
C4	0.000	-1.287	-0.723
C5	0.000	2.547	0.128
C6	0.000	-2.547	0.128
H7	0.865	1.264	-1.380
H8	-0.865	1.264	-1.380
H9	-0.865	-1.264	-1.380
H10	0.865	-1.264	-1.380
H11	0.000	3.427	-0.504
H12	-0.873	2.585	0.766
H13	0.873	2.585	0.766
H14	0.000	-3.427	-0.504
H15	0.873	-2.585	0.766
H16	-0.873	-2.585	0.766

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.1870	2.3683	2.3683	2.7898	2.7898	3.0566	3.0566	3.0566	3.0566	3.8570	2.7734	2.7734	3.8570	2.7734	2.7734
C2	1.1870		1.5158	1.5158	2.5479	2.5479	2.1148	2.1148	2.1148	2.1148	3.4761	2.8132	2.8132	3.4761	2.8132	2.8132
C3	2.3683	1.5158		2.5734	1.5209	3.9274	1.0863	1.0863	2.7724	2.7724	2.1513	2.1592	2.1592	4.7186	4.2385	4.2385
C4	2.3683	1.5158	2.5734		3.9274	1.5209	2.7724	2.7724	1.0863	1.0863	4.7186	4.2385	4.2385	2.1513	2.1592	2.1592
C5	2.7898	2.5479	1.5209	3.9274		5.0948	2.1606	2.1606	4.1891	4.1891	1.0833	1.0814	1.0814	6.0077	5.2447	5.2447
C6	2.7898	2.5479	3.9274	1.5209	5.0948		4.1891	4.1891	2.1606	2.1606	6.0077	5.2447	5.2447	1.0833	1.0814	1.0814
H7	3.0566	2.1148	1.0863	2.7724	2.1606	4.1891		1.7299	3.0633	2.5281	2.4883	3.0604	2.5194	4.8496	4.4064	4.7365
H8	3.0566	2.1148	1.0863	2.7724	2.1606	4.1891	1.7299		2.5281	3.0633	2.4883	2.5194	3.0604	4.8496	4.7365	4.4064
H9	3.0566	2.1148	2.7724	1.0863	4.1891	2.1606	3.0633	2.5281		1.7299	4.8496	4.4064	4.7365	2.4883	3.0604	2.5194
H10	3.0566	2.1148	2.7724	1.0863	4.1891	2.1606	2.5281	3.0633	1.7299		4.8496	4.7365	4.4064	2.4883	2.5194	3.0604
H11	3.8570	3.4761	2.1513	4.7186	1.0833	6.0077	2.4883	2.4883	4.8496	4.8496		1.7563	1.7563	6.8538	6.2060	6.2060
H12	2.7734	2.8132	2.1592	4.2385	1.0814	5.2447	3.0604	2.5194	4.4064	4.7365	1.7563		1.7450	6.2060	5.4560	5.1694
H13	2.7734	2.8132	2.1592	4.2385	1.0814	5.2447	2.5194	3.0604	4.7365	4.4064	1.7563	1.7450		6.2060	5.1694	5.4560
H14	3.8570	3.4761	4.7186	2.1513	6.0077	1.0833	4.8496	4.8496	2.4883	2.4883	6.8538	6.2060	6.2060		1.7563	1.7563
H15	2.7734	2.8132	4.2385	2.1592	5.2447	1.0814	4.4064	4.7365	3.0604	2.5194	6.2060	5.4560	5.1694	1.7563		1.7450
H16	2.7734	2.8132	4.2385	2.1592	5.2447	1.0814	4.7365	4.4064	2.5194	3.0604	6.2060	5.1694	5.4560	1.7563	1.7450

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.914	O1	C2	C4	121.914
C2	C3	C5	114.072	C2	C3	H7	107.575
C2	C3	H8	107.575	C2	C4	C6	114.072
C2	C4	H9	107.575	C2	C4	H10	107.575
C3	C2	C4	116.172	C3	C5	H11	110.261
C3	C5	H12	111.011	C3	C5	H13	111.011
C4	C6	H14	110.261	C4	C6	H15	111.011
C4	C6	H16	111.011	C5	C3	H7	110.827
C5	C3	H8	110.827	C6	C4	H9	110.827
C6	C4	H10	110.827	H7	C3	H8	105.538
H9	C4	H10	105.538	H11	C5	H12	108.444
H11	C5	H13	108.444	H12	C5	H13	107.569
H14	C6	H15	108.444	H14	C6	H16	108.444
H15	C6	H16	107.569

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

using model chemistry: HF/Def2TZVPP

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	-0.433
2	C	0.333
3	C	-0.085
4	C	-0.085
5	C	-0.151
6	C	-0.151
7	H	0.051
8	H	0.051
9	H	0.051
10	H	0.051
11	H	0.061
12	H	0.061
13	H	0.061
14	H	0.061
15	H	0.061
16	H	0.061

<r²>	214.428
(<r²>)^1/2	14.643

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

using model chemistry: HF/Def2TZVPP

States and conformations

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