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	-271.000752
Energy at 298.15K
HF Energy	-270.053117
Nuclear repulsion energy	237.995133

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3167	3030	28.60
2	A₁	3082	2948	0.99
3	A₁	3066	2933	31.58
4	A₁	1863	1782	95.63
5	A₁	1500	1435	5.70
6	A₁	1470	1407	9.16
7	A₁	1428	1366	8.41
8	A₁	1372	1312	2.49
9	A₁	1134	1085	0.88
10	A₁	1039	994	2.01
11	A₁	802	767	1.12
12	A₁	413	395	0.43
13	A₁	197	189	0.41
14	A₂	3174	3036	0.00
15	A₂	3098	2964	0.00
16	A₂	1495	1430	0.00
17	A₂	1271	1216	0.00
18	A₂	1007	964	0.00
19	A₂	721	690	0.00
20	A₂	233	223	0.00
21	A₂	30	28	0.00
22	B₁	3174	3037	42.93
23	B₁	3107	2973	22.17
24	B₁	1495	1431	10.78
25	B₁	1312	1255	1.00
26	B₁	1150	1100	0.17
27	B₁	824	788	6.78
28	B₁	475	454	0.01
29	B₁	212	203	0.22
30	B₁	69	66	0.18
31	B₂	3167	3030	15.81
32	B₂	3081	2948	38.92
33	B₂	3058	2925	11.31
34	B₂	1502	1437	12.72
35	B₂	1458	1395	0.92
36	B₂	1435	1373	14.74
37	B₂	1415	1354	15.72
38	B₂	1162	1112	54.95
39	B₂	1034	989	13.84
40	B₂	991	948	11.13
41	B₂	636	608	7.43
42	B₂	316	302	12.12

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.280
C2	0.000	0.000	0.066
C3	0.000	1.298	-0.739
C4	0.000	-1.298	-0.739
C5	0.000	2.551	0.139
C6	0.000	-2.551	0.139
H7	0.881	1.281	-1.411
H8	-0.881	1.281	-1.411
H9	-0.881	-1.281	-1.411
H10	0.881	-1.281	-1.411
H11	0.000	3.463	-0.481
H12	-0.889	2.570	0.793
H13	0.889	2.570	0.793
H14	0.000	-3.463	-0.481
H15	0.889	-2.570	0.793
H16	-0.889	-2.570	0.793

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2142	2.4007	2.4007	2.7942	2.7942	3.1076	3.1076	3.1076	3.1076	3.8855	2.7623	2.7623	3.8855	2.7623	2.7623
C2	1.2142		1.5278	1.5278	2.5519	2.5519	2.1442	2.1442	2.1442	2.1442	3.5064	2.8144	2.8144	3.5064	2.8144	2.8144
C3	2.4007	1.5278		2.5970	1.5299	3.9484	1.1080	1.1080	2.8075	2.8075	2.1803	2.1800	2.1800	4.7690	4.2543	4.2543
C4	2.4007	1.5278	2.5970		3.9484	1.5299	2.8075	2.8075	1.1080	1.1080	4.7690	4.2543	4.2543	2.1803	2.1800	2.1800
C5	2.7942	2.5519	1.5299	3.9484		5.1017	2.1890	2.1890	4.2265	4.2265	1.1036	1.1030	1.1030	6.0462	5.2379	5.2379
C6	2.7942	2.5519	3.9484	1.5299	5.1017		4.2265	4.2265	2.1890	2.1890	6.0462	5.2379	5.2379	1.1036	1.1030	1.1030
H7	3.1076	2.1442	1.1080	2.8075	2.1890	4.2265		1.7626	3.1100	2.5623	2.5304	3.1060	2.5523	4.9145	4.4365	4.7766
H8	3.1076	2.1442	1.1080	2.8075	2.1890	4.2265	1.7626		2.5623	3.1100	2.5304	2.5523	3.1060	4.9145	4.7766	4.4365
H9	3.1076	2.1442	2.8075	1.1080	4.2265	2.1890	3.1100	2.5623		1.7626	4.9145	4.4365	4.7766	2.5304	3.1060	2.5523
H10	3.1076	2.1442	2.8075	1.1080	4.2265	2.1890	2.5623	3.1100	1.7626		4.9145	4.7766	4.4365	2.5304	2.5523	3.1060
H11	3.8855	3.5064	2.1803	4.7690	1.1036	6.0462	2.5304	2.5304	4.9145	4.9145		1.7919	1.7919	6.9269	6.2298	6.2298
H12	2.7623	2.8144	2.1800	4.2543	1.1030	5.2379	3.1060	2.5523	4.4365	4.7766	1.7919		1.7774	6.2298	5.4380	5.1393
H13	2.7623	2.8144	2.1800	4.2543	1.1030	5.2379	2.5523	3.1060	4.7766	4.4365	1.7919	1.7774		6.2298	5.1393	5.4380
H14	3.8855	3.5064	4.7690	2.1803	6.0462	1.1036	4.9145	4.9145	2.5304	2.5304	6.9269	6.2298	6.2298		1.7919	1.7919
H15	2.7623	2.8144	4.2543	2.1800	5.2379	1.1030	4.4365	4.7766	3.1060	2.5523	6.2298	5.4380	5.1393	1.7919		1.7774
H16	2.7623	2.8144	4.2543	2.1800	5.2379	1.1030	4.7766	4.4365	2.5523	3.1060	6.2298	5.1393	5.4380	1.7919	1.7774

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.800	O1	C2	C4	121.800
C2	C3	C5	113.142	C2	C3	H7	107.816
C2	C3	H8	107.816	C2	C4	C6	113.142
C2	C4	H9	107.816	C2	C4	H10	107.816
C3	C2	C4	116.401	C3	C5	H11	110.725
C3	C5	H12	110.736	C3	C5	H13	110.736
C4	C6	H14	110.725	C4	C6	H15	110.736
C4	C6	H16	110.736	C5	C3	H7	111.152
C5	C3	H8	111.152	C6	C4	H9	111.152
C6	C4	H10	111.152	H7	C3	H8	105.388
H9	C4	H10	105.388	H11	C5	H12	108.594
H11	C5	H13	108.594	H12	C5	H13	107.352
H14	C6	H15	108.594	H14	C6	H16	108.594
H15	C6	H16	107.352

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

using model chemistry: CCD/cc-pVDZ

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

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

using model chemistry: CCD/cc-pVDZ

States and conformations

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