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	-270.149487
Energy at 298.15K	-270.160210
Nuclear repulsion energy	244.833379

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3186	3048	7.99
2	A	3151	3015	21.11
3	A	3145	3009	43.06
4	A	3141	3005	19.44
5	A	3140	3004	0.74
6	A	3134	2999	6.54
7	A	3106	2971	1.25
8	A	3071	2938	3.88
9	A	3064	2932	12.43
10	A	3063	2930	15.47
11	A	1765	1689	102.72
12	A	1567	1499	27.58
13	A	1563	1496	10.20
14	A	1551	1484	4.23
15	A	1546	1479	3.01
16	A	1532	1466	14.85
17	A	1510	1445	12.20
18	A	1459	1396	11.48
19	A	1439	1377	11.14
20	A	1422	1361	47.30
21	A	1363	1304	1.08
22	A	1342	1284	1.42
23	A	1259	1205	46.47
24	A	1209	1156	2.05
25	A	1139	1090	1.27
26	A	1113	1065	30.91
27	A	1038	993	4.85
28	A	994	951	0.35
29	A	969	927	2.93
30	A	951	910	29.71
31	A	902	863	6.69
32	A	718	687	4.38
33	A	615	588	0.40
34	A	516	494	5.95
35	A	478	457	4.47
36	A	335	320	2.10
37	A	300	287	1.73
38	A	270	258	0.07
39	A	260	248	0.03
40	A	210	201	0.16
41	A	163	156	0.50
42	A	68	65	2.35

Atom	x (Å)	y (Å)	z (Å)
O1	1.671	-0.836	-0.716
C2	0.832	-0.126	-0.160
H3	1.147	1.937	0.344
H4	2.242	0.800	1.159
H5	0.538	0.967	1.691
C6	1.214	0.957	0.832
H7	-0.753	-0.913	-1.305
C8	-0.661	-0.290	-0.410
H9	-0.914	1.621	-1.442
H10	-0.792	-2.002	0.946
H11	-1.309	1.664	0.292
H12	-1.188	-0.439	1.701
H13	-2.347	-1.212	0.605
H14	-2.420	0.894	-0.851
C15	-1.283	-1.037	0.788
C16	-1.364	1.058	-0.618

	O1	C2	H3	H4	H5	C6	H7	C8	H9	H10	H11	H12	H13	H14	C15	C16
O1		1.2312	3.0140	2.5524	3.2138	2.4122	2.4958	2.4141	3.6387	3.1913	4.0181	3.7640	4.2458	4.4434	3.3205	3.5782
C2	1.2312		2.1462	2.1408	2.1703	1.5173	2.1081	1.5229	2.7820	2.7167	2.8273	2.7646	3.4458	3.4775	2.4908	2.5363
H3	3.0140	2.1462		1.7765	1.7679	1.0964	3.8011	2.9657	2.7447	4.4304	2.4713	3.5967	4.7106	3.9033	3.8656	2.8282
H4	2.5524	2.1408	1.7765		1.7927	1.0903	4.2395	3.4750	4.1706	4.1346	3.7560	3.6865	5.0410	5.0773	3.9915	4.0278
H5	3.2138	2.1703	1.7679	1.7927		1.0932	3.7658	2.7269	3.5146	3.3375	2.4202	2.2267	3.7758	3.9012	2.8546	2.9933
C6	2.4122	1.5173	1.0964	1.0903	1.0932		3.4542	2.5715	3.1836	3.5761	2.6750	2.9106	4.1756	4.0048	3.1954	2.9589
H7	2.4958	2.1081	3.8011	4.2395	3.7658	3.4542		1.0940	2.5423	2.5005	3.0822	3.0737	2.5052	2.4996	2.1630	2.1746
C8	2.4141	1.5229	2.9657	3.4750	2.7269	2.5715	1.0940		2.1865	2.1870	2.1757	2.1807	2.1730	2.1658	1.5429	1.5348
H9	3.6387	2.7820	2.7447	4.1706	3.5146	3.1836	2.5423	2.1865		4.3400	1.7787	3.7678	3.7775	1.7739	3.4893	1.0942
H10	3.1913	2.7167	4.4304	4.1346	3.3375	3.5761	2.5005	2.1870	4.3400		3.7594	1.7795	1.7768	3.7764	1.0933	3.4835
H11	4.0181	2.8273	2.4713	3.7560	2.4202	2.6750	3.0822	2.1757	1.7787	3.7594		2.5350	3.0742	1.7701	2.7470	1.0948
H12	3.7640	2.7646	3.5967	3.6865	2.2267	2.9106	3.0737	2.1807	3.7678	1.7795	2.5350		1.7728	3.1316	1.0948	2.7662
H13	4.2458	3.4458	4.7106	5.0410	3.7758	4.1756	2.5052	2.1730	3.7775	1.7768	3.0742	1.7728		2.5613	1.0942	2.7601
H14	4.4434	3.4775	3.9033	5.0773	3.9012	4.0048	2.4996	2.1658	1.7739	3.7764	1.7701	3.1316	2.5613		2.7767	1.0941
C15	3.3205	2.4908	3.8656	3.9915	2.8546	3.1954	2.1630	1.5429	3.4893	1.0933	2.7470	1.0948	1.0942	2.7767		2.5251
C16	3.5782	2.5363	2.8282	4.0278	2.9933	2.9589	2.1746	1.5348	1.0942	3.4835	1.0948	2.7662	2.7601	1.0941	2.5251

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C6	122.373	O1	C2	C8	122.100
C2	C6	H3	109.337	C2	C6	H4	109.270
C2	C6	H5	111.442	C2	C8	H7	106.166
C2	C8	C15	108.667	C2	C8	C16	112.086
H3	C6	H4	108.668	H3	C6	H5	107.689
H4	C6	H5	110.378	C6	C2	C8	115.522
H7	C8	C15	109.031	H7	C8	C16	110.504
C8	C15	H10	110.963	C8	C15	H12	110.372
C8	C15	H13	109.808	C8	C16	H9	111.444
C8	C16	H11	110.544	C8	C16	H14	109.805
H9	C16	H11	108.699	H9	C16	H14	108.318
H10	C15	H12	108.833	H10	C15	H13	108.634
H11	C16	H14	107.935	H12	C15	H13	108.165
C15	C8	C16	110.259

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

using model chemistry: B1B95/3-21G

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	-0.446
2	C	0.456
3	H	0.239
4	H	0.244
5	H	0.221
6	C	-0.690
7	H	0.246
8	C	-0.393
9	H	0.214
10	H	0.224
11	H	0.204
12	H	0.203
13	H	0.218
14	H	0.217
15	C	-0.576
16	C	-0.583

	x	y	z	Total
	-2.021	1.496	1.182	2.778
CHELPG
AIM
ESP

	x	y	z
x	8.223	-0.112	-0.060
y	-0.112	7.413	0.339
z	-0.060	0.339	6.888

<r²>	177.919
(<r²>)^1/2	13.339

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

using model chemistry: B1B95/3-21G

States and conformations

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