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	-50.184387
Energy at 298.15K	-50.195601
Nuclear repulsion energy	134.821369

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3117	3038	33.16
2	A	3086	3007	15.34
3	A	3080	3002	67.73
4	A	3077	2999	79.88
5	A	3076	2997	26.78
6	A	3068	2990	0.62
7	A	3027	2950	2.39
8	A	3005	2928	6.73
9	A	2988	2912	24.23
10	A	2984	2908	39.39
11	A	1646	1604	141.45
12	A	1531	1492	23.80
13	A	1526	1487	10.88
14	A	1516	1478	7.98
15	A	1511	1473	0.20
16	A	1498	1460	10.93
17	A	1494	1456	5.18
18	A	1439	1402	3.80
19	A	1418	1382	8.03
20	A	1414	1378	38.51
21	A	1354	1320	1.18
22	A	1342	1308	5.96
23	A	1269	1236	46.75
24	A	1190	1159	1.49
25	A	1125	1096	0.22
26	A	1088	1060	26.82
27	A	1022	996	3.57
28	A	975	950	0.77
29	A	973	948	25.76
30	A	942	918	1.23
31	A	893	871	3.82
32	A	705	687	3.02
33	A	610	595	0.00
34	A	518	505	3.76
35	A	486	474	9.91
36	A	327	319	2.37
37	A	269	262	1.61
38	A	238	232	0.43
39	A	221	215	0.08
40	A	190	185	0.24
41	A	69	67	3.14

Atom	x (Å)	y (Å)	z (Å)
O1	1.631	-0.203	-1.206
C2	0.839	-0.035	-0.241
H3	2.028	1.101	1.159
H4	2.041	-0.640	1.448
H5	0.618	0.324	1.929
C6	1.396	0.203	1.170
H7	-0.815	-0.233	-1.544
C8	-0.687	-0.069	-0.466
H9	-0.910	2.121	-0.636
H10	-0.883	-2.219	0.004
H11	-1.259	1.497	0.993
H12	-1.223	-1.154	1.389
H13	-2.407	-1.310	0.078
H14	-2.424	1.250	-0.319
C15	-1.333	-1.263	0.302
C16	-1.353	1.285	-0.081

	O1	C2	H3	H4	H5	C6	H7	C8	H9	H10	H11	H12	H13	H14	C15	C16
O1		1.2596	2.7302	2.7212	3.3369	2.4226	2.4693	2.4364	3.4900	3.4421	4.0093	3.9734	4.3794	4.3980	3.4900	3.5188
C2	1.2596		2.1599	2.1599	2.2109	1.5363	2.1149	1.5423	2.8039	2.7922	2.8755	2.8575	3.5021	3.5081	2.5534	2.5634
H3	2.7302	2.1599		1.7656	1.7849	1.0981	4.1439	3.3733	3.5906	4.5642	3.3146	3.9638	5.1625	4.6938	4.1976	3.6058
H4	2.7212	2.1599	1.7656		1.7854	1.0972	4.1563	3.3804	4.5471	3.6228	3.9575	3.3049	4.7020	5.1611	3.6172	4.1906
H5	3.3369	2.2109	1.7849	1.7854		1.0939	3.7982	2.7552	3.4847	3.5250	2.4024	2.4221	3.9044	3.8946	2.9953	2.9741
C6	2.4226	1.5363	1.0981	1.0972	1.0939		3.5285	2.6627	3.5016	3.5245	2.9588	2.9586	4.2365	4.2326	3.2176	3.2085
H7	2.4693	2.1149	4.1439	4.1563	3.7982	3.5285		1.0983	2.5254	2.5188	3.1026	3.1015	2.5149	2.5081	2.1758	2.1759
C8	2.4364	1.5423	3.3733	3.3804	2.7552	2.6627	1.0983		2.2087	2.2093	2.2153	2.2151	2.1897	2.1870	1.5591	1.5574
H9	3.4900	2.8039	3.5906	4.5471	3.4847	3.5016	2.5254	2.2087		4.3876	1.7796	3.8642	3.8114	1.7758	3.5372	1.0979
H10	3.4421	2.7922	4.5642	3.6228	3.5250	3.5245	2.5188	2.2093	4.3876		3.8634	1.7801	1.7764	3.8104	1.0980	3.5362
H11	4.0093	2.8755	3.3146	3.9575	2.4024	2.9588	3.1026	2.2153	1.7796	3.8634		2.6807	3.1673	1.7725	2.8458	1.0986
H12	3.9734	2.8575	3.9638	3.3049	2.4221	2.9586	3.1015	2.2151	3.8642	1.7801	2.6807		1.7733	3.1853	1.0987	2.8508
H13	4.3794	3.5021	5.1625	4.7020	3.9044	4.2365	2.5149	2.1897	3.8114	1.7764	3.1673	1.7733		2.5911	1.0982	2.8050
H14	4.3980	3.5081	4.6938	5.1611	3.8946	4.2326	2.5081	2.1870	1.7758	3.8104	1.7725	3.1853	2.5911		2.8096	1.0982
C15	3.4900	2.5534	4.1976	3.6172	2.9953	3.2176	2.1758	1.5591	3.5372	1.0980	2.8458	1.0987	1.0982	2.8096		2.5762
C16	3.5188	2.5634	3.6058	4.1906	2.9741	3.2085	2.1759	1.5574	1.0979	3.5362	1.0986	2.8508	2.8050	1.0982	2.5762

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C6	119.777	O1	C2	C8	120.477
C2	C6	H3	109.012	C2	C6	H4	109.063
C2	C6	H5	113.332	C2	C8	H7	105.197
C2	C8	C15	110.829	C2	C8	C16	111.573
H3	C6	H4	107.074	H3	C6	H5	109.030
H4	C6	H5	109.140	C6	C2	C8	119.746
H7	C8	C15	108.681	H7	C8	C16	108.806
C8	C15	H10	111.314	C8	C15	H12	111.735
C8	C15	H13	109.766	C8	C16	H9	111.392
C8	C16	H11	111.877	C8	C16	H14	109.673
H9	C16	H11	108.231	H9	C16	H14	107.931
H10	C15	H12	108.260	H10	C15	H13	107.977
H11	C16	H14	107.582	H12	C15	H13	107.643
C15	C8	C16	111.502

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

using model chemistry: B3LYP/CEP-121G

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	-0.151
2	C	0.116
3	H	0.184
4	H	0.184
5	H	0.157
6	C	-0.568
7	H	0.157
8	C	0.006
9	H	0.165
10	H	0.166
11	H	0.141
12	H	0.142
13	H	0.157
14	H	0.157
15	C	-0.508
16	C	-0.506

	x	y	z	Total
	-2.213	0.428	2.489	3.358
CHELPG
AIM
ESP

	x	y	z
x	9.747	-0.037	-0.203
y	-0.037	8.218	0.133
z	-0.203	0.133	8.878

<r²>	153.860
(<r²>)^1/2	12.404

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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