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	-271.465217
Energy at 298.15K
HF Energy	-271.182871
Nuclear repulsion energy	244.225113

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3201	3036	9.68
2	A	3163	3001	21.05
3	A	3157	2995	58.05
4	A	3154	2992	24.26
5	A	3153	2991	6.63
6	A	3149	2987	6.45
7	A	3101	2942	5.55
8	A	3086	2928	6.49
9	A	3079	2921	10.77
10	A	3077	2919	22.54
11	A	1791	1699	129.87
12	A	1561	1481	16.51
13	A	1556	1476	6.23
14	A	1545	1466	3.12
15	A	1540	1461	0.86
16	A	1525	1447	8.81
17	A	1514	1436	10.62
18	A	1466	1391	3.20
19	A	1443	1369	3.48
20	A	1431	1357	36.79
21	A	1384	1313	2.03
22	A	1362	1292	1.34
23	A	1286	1220	47.70
24	A	1216	1154	2.66
25	A	1154	1095	0.98
26	A	1119	1062	18.74
27	A	1038	985	1.65
28	A	992	941	0.90
29	A	965	916	17.99
30	A	956	907	1.87
31	A	916	869	3.82
32	A	733	695	4.44
33	A	604	573	0.31
34	A	529	502	7.30
35	A	499	473	5.31
36	A	337	320	1.44
37	A	279	264	1.35
38	A	264	250	0.23
39	A	241	229	0.18
40	A	217	206	0.52
41	A	141	133	0.16
42	A	50	48	3.08

Atom	x (Å)	y (Å)	z (Å)
O1	1.602	-0.874	-0.745
C2	0.827	-0.135	-0.167
H3	1.262	1.912	0.349
H4	2.365	0.712	1.057
H5	0.722	0.952	1.724
C6	1.324	0.921	0.811
H7	-0.792	-0.844	-1.297
C8	-0.683	-0.252	-0.384
H9	-0.918	1.675	-1.392
H10	-0.831	-2.013	0.898
H11	-1.317	1.715	0.334
H12	-1.222	-0.493	1.724
H13	-2.375	-1.203	0.589
H14	-2.427	0.961	-0.813
C15	-1.311	-1.038	0.779
C16	-1.370	1.106	-0.574

	O1	C2	H3	H4	H5	C6	H7	C8	H9	H10	H11	H12	H13	H14	C15	C16
O1		1.2174	3.0127	2.5195	3.1949	2.3922	2.4566	2.3952	3.6417	3.1483	4.0479	3.7706	4.2077	4.4278	3.2911	3.5751
C2	1.2174		2.1548	2.1401	2.1836	1.5222	2.0982	1.5297	2.7960	2.7219	2.8751	2.8112	3.4594	3.4940	2.5059	2.5555
H3	3.0127	2.1548		1.7770	1.7619	1.0951	3.8110	2.9998	2.7994	4.4814	2.5862	3.7208	4.7948	3.9830	3.9373	2.9027
H4	2.5195	2.1401	1.7770		1.7889	1.0901	4.2345	3.5061	4.2070	4.2026	3.8837	3.8423	5.1338	5.1502	4.0803	4.0942
H5	3.1949	2.1836	1.7619	1.7889		1.0938	3.8275	2.8049	3.5950	3.4475	2.5833	2.4225	3.9407	4.0447	2.9976	3.1117
C6	2.3922	1.5222	1.0951	1.0901	1.0938		3.4694	2.6131	3.2318	3.6408	2.7981	3.0518	4.2712	4.0877	3.2828	3.0342
H7	2.4566	2.0982	3.8110	4.2345	3.8275	3.4694		1.0943	2.5237	2.4873	3.0797	3.0723	2.4889	2.4834	2.1489	2.1590
C8	2.3952	1.5297	2.9998	3.5061	2.8049	2.6131	1.0943		2.1868	2.1833	2.1872	2.1894	2.1719	2.1675	1.5377	1.5335
H9	3.6417	2.7960	2.7994	4.2070	3.5950	3.2318	2.5237	2.1868		4.3416	1.7723	3.8084	3.7859	1.7676	3.4965	1.0943
H10	3.1483	2.7219	4.4814	4.2026	3.4475	3.6408	2.4873	2.1833	4.3416		3.8012	1.7738	1.7711	3.7842	1.0934	3.4907
H11	4.0479	2.8751	2.5862	3.8837	2.5833	2.7981	3.0797	2.1872	1.7723	3.8012		2.6106	3.1145	1.7656	2.7881	1.0942
H12	3.7706	2.8112	3.7208	3.8423	2.4225	3.0518	3.0723	2.1894	3.8084	1.7738	2.6106		1.7673	3.1630	1.0947	2.8036
H13	4.2077	3.4594	4.7948	5.1338	3.9407	4.2712	2.4889	2.1719	3.7859	1.7711	3.1145	1.7673		2.5793	1.0940	2.7743
H14	4.4278	3.4940	3.9830	5.1502	4.0447	4.0877	2.4834	2.1675	1.7676	3.7842	1.7656	3.1630	2.5793		2.7886	1.0940
C15	3.2911	2.5059	3.9373	4.0803	2.9976	3.2828	2.1489	1.5377	3.4965	1.0934	2.7881	1.0947	1.0940	2.7886		2.5357
C16	3.5751	2.5555	2.9027	4.0942	3.1117	3.0342	2.1590	1.5335	1.0943	3.4907	1.0942	2.8036	2.7743	1.0940	2.5357

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C6	121.265	O1	C2	C8	120.937
C2	C6	H3	109.751	C2	C6	H4	108.894
C2	C6	H5	112.128	C2	C8	H7	104.972
C2	C8	C15	109.560	C2	C8	C16	113.078
H3	C6	H4	108.814	H3	C6	H5	107.197
H4	C6	H5	109.998	C6	C2	C8	117.791
H7	C8	C15	108.285	H7	C8	C16	109.352
C8	C15	H10	111.030	C8	C15	H12	111.446
C8	C15	H13	110.090	C8	C16	H9	111.557
C8	C16	H11	111.591	C8	C16	H14	110.036
H9	C16	H11	108.153	H9	C16	H14	107.755
H10	C15	H12	108.324	H10	C15	H13	108.127
H11	C16	H14	107.585	H12	C15	H13	107.698
C15	C8	C16	111.306

All results from a given calculation for C₅H₁₀O (2-Butanone, 3-methyl-)

using model chemistry: B2PLYP=FULLultrafine/6-31G*

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 (2-Butanone, 3-methyl-)

using model chemistry: B2PLYP=FULLultrafine/6-31G*

States and conformations

All results from a given calculation for C₅H₁₀O (2-Butanone, 3-methyl-)