CCCBDB calculation results Page

using model chemistry: BLYP/6-311G**

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	C1	¹A

State

Conformation

minimum conformation

conformer description

state description

yes

¹A

Conformer 1 (CS)

Jump to S1C2

Vibrational Frequencies calculated at BLYP/6-311G**

Rotational Constants (cm^-1) from geometry optimized at BLYP/6-311G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at BLYP/6-311G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at BLYP/6-311G**

	hartrees
Energy at 0K	-232.431860
Energy at 298.15K	-232.439927
Nuclear repulsion energy	174.365736

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at BLYP/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3060	3048	14.38
2	A	3036	3025	27.62
3	A	3029	3017	28.45
4	A	3005	2993	15.40
5	A	2970	2959	25.98
6	A	2954	2943	11.75
7	A	2950	2938	10.45
8	A	2930	2918	18.11
9	A	1711	1704	129.96
10	A	1467	1462	7.54
11	A	1459	1453	7.67
12	A	1443	1437	9.76
13	A	1432	1427	19.65
14	A	1416	1411	6.01
15	A	1380	1375	6.23
16	A	1341	1336	33.09
17	A	1320	1315	18.33
18	A	1249	1244	0.04
19	A	1141	1137	81.04
20	A	1096	1092	0.23
21	A	1070	1066	1.83
22	A	967	964	1.67
23	A	927	923	3.30
24	A	903	899	20.96
25	A	737	734	2.62
26	A	723	720	4.53
27	A	569	567	6.07
28	A	460	459	0.14
29	A	388	387	3.78
30	A	242	241	4.75
31	A	183	182	0.21
32	A	101	100	0.04
33	A	43	42	0.12

Unscaled Zero Point Vibrational Energy (zpe) 23850.3 cm^-1
Scaled (by 0.9961) Zero Point Vibrational Energy (zpe) 23757.3 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at BLYP/6-311G**

A	B	C
0.31313	0.11711	0.08957

See section I.F.4 to change rotational constant units

Geometric Data calculated at BLYP/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.904	-0.511	0.028
C2	0.533	0.171	-0.016
C3	-0.692	-0.758	-0.049
C4	-2.038	-0.021	0.040
O5	0.423	1.388	-0.019
H6	2.693	0.235	-0.125
H7	2.049	-0.990	1.010
H8	1.983	-1.305	-0.730
H9	-2.875	-0.731	-0.012
H10	-2.118	0.540	0.981
H11	-2.143	0.702	-0.779
H12	-0.628	-1.350	-0.979
H13	-0.585	-1.497	0.765

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5321	2.6093	3.9730	2.4093	1.0957	1.1021	1.1005	4.7848	4.2657	4.3018	2.8515	2.7770
C2	1.5321		1.5380	2.5793	1.2222	2.1630	2.1671	2.1888	3.5259	2.8567	2.8334	2.1427	2.1546
C3	2.6093	1.5380		1.5371	2.4187	3.5280	2.9474	2.8141	2.1835	2.1860	2.1841	1.1051	1.1043
C4	3.9730	2.5793	1.5371		2.8367	4.7406	4.3108	4.2908	1.0991	1.0984	1.0977	2.1897	2.1946
O5	2.4093	1.2222	2.4187	2.8367		2.5483	3.0588	3.1929	3.9206	2.8594	2.7630	3.0865	3.1551
H6	1.0957	2.1630	3.5280	4.7406	2.5483		1.7892	1.8002	5.6521	4.9459	4.9022	3.7772	3.8121
H7	1.1021	2.1671	2.9474	4.3108	3.0588	1.7892		1.7697	5.0354	4.4392	4.8617	3.3544	2.6933
H8	1.1005	2.1888	2.8141	4.2908	3.1929	1.8002	1.7697		4.9442	4.8117	4.5886	2.6230	2.9773
H9	4.7848	3.5259	2.1835	1.0991	3.9206	5.6521	5.0354	4.9442		1.7817	1.7834	2.5238	2.5364
H10	4.2657	2.8567	2.1860	1.0984	2.8594	4.9459	4.4392	4.8117	1.7817		1.7677	3.1043	2.5590
H11	4.3018	2.8334	2.1841	1.0977	2.7630	4.9022	4.8617	4.5886	1.7834	1.7677		2.5588	3.1062
H12	2.8515	2.1427	1.1051	2.1897	3.0865	3.7772	3.3544	2.6230	2.5238	3.1043	2.5588		1.7507
H13	2.7770	2.1546	1.1043	2.1946	3.1551	3.8121	2.6933	2.9773	2.5364	2.5590	3.1062	1.7507

picture of 2-Butanone state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	116.404	C1	C2	O5	121.623
C2	C1	H6	109.684	C2	C1	H7	109.631
C2	C1	H8	111.440	C2	C3	C4	114.015
C2	C3	H12	107.186	C2	C3	H13	108.138
C3	C2	O5	121.972	C3	C4	H9	110.746
C3	C4	H10	110.986	C3	C4	H11	110.882
C4	C3	H12	110.874	C4	C3	H13	111.317
H6	C1	H7	108.994	H6	C1	H8	110.107
H7	C1	H8	106.918	H9	C4	H10	108.346
H9	C4	H11	108.552	H10	C4	H11	107.208
H12	C3	H13	104.813

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.291
2	C	0.158
3	C	-0.251
4	C	-0.270
5	O	-0.265
6	H	0.125
7	H	0.122
8	H	0.113
9	H	0.098
10	H	0.109
11	H	0.112
12	H	0.123
13	H	0.118

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.192	-2.615	0.029	2.622
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.835	-1.057	0.138
y	-1.057	-35.455	0.028
z	0.138	0.028	-31.093

Traceless
	x	y	z
x	2.439	-1.057	0.138
y	-1.057	-4.492	0.028
z	0.138	0.028	2.052

Polar
3z²-r²	4.105
x²-y²	4.621
xy	-1.057
xz	0.138
yz	0.028

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	8.689	-0.204	0.034
y	-0.204	7.715	0.001
z	0.034	0.001	5.967

<r²> (average value of r²) Å²

<r²>	139.881
(<r²>)^1/2	11.827

	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 CH3COCH2CH3 (2-Butanone)

using model chemistry: BLYP/6-311G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃COCH₂CH₃ (2-Butanone)