CCCBDB calculation results Page

using model chemistry: mPW1PW91/cc-pVTZ

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 mPW1PW91/cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at mPW1PW91/cc-pVTZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at mPW1PW91/cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at mPW1PW91/cc-pVTZ

	hartrees
Energy at 0K	-232.493965
Energy at 298.15K	-232.502180
Nuclear repulsion energy	176.873496

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 mPW1PW91/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3173	3043	8.50
2	A	3146	3018	20.49
3	A	3141	3013	19.29
4	A	3121	2993	7.80
5	A	3068	2943	20.44
6	A	3067	2942	7.51
7	A	3057	2932	6.32
8	A	3038	2914	16.58
9	A	1825	1750	155.79
10	A	1500	1439	9.30
11	A	1492	1431	8.39
12	A	1477	1416	9.63
13	A	1466	1406	22.69
14	A	1450	1391	3.58
15	A	1417	1359	6.47
16	A	1395	1338	61.37
17	A	1373	1317	10.46
18	A	1287	1234	0.00
19	A	1198	1149	65.53
20	A	1134	1088	0.34
21	A	1116	1070	0.99
22	A	1013	972	4.25
23	A	952	913	4.10
24	A	945	907	9.35
25	A	775	744	3.69
26	A	752	722	3.03
27	A	595	571	8.79
28	A	476	457	0.05
29	A	401	385	4.06
30	A	247	236	5.34
31	A	198	190	0.16
32	A	101	97	0.08
33	A	34	33	0.09

Unscaled Zero Point Vibrational Energy (zpe) 24713.7 cm^-1
Scaled (by 0.9592) Zero Point Vibrational Energy (zpe) 23705.4 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 mPW1PW91/cc-pVTZ

A	B	C
0.32196	0.12099	0.09241

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

Geometric Data calculated at mPW1PW91/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.876	-0.499	0.014
C2	0.524	0.168	-0.009
C3	-0.678	-0.750	-0.025
C4	-2.005	-0.022	0.020
O5	0.410	1.369	-0.009
H6	2.660	0.248	-0.070
H7	2.000	-1.050	0.949
H8	1.963	-1.225	-0.795
H9	-2.835	-0.728	0.004
H10	-2.087	0.583	0.922
H11	-2.108	0.652	-0.829
H12	-0.598	-1.373	-0.921
H13	-0.576	-1.448	0.812

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5075	2.5658	3.9099	2.3742	1.0863	1.0920	1.0911	4.7156	4.2066	4.2310	2.7853	2.7470
C2	1.5075		1.5123	2.5364	1.2060	2.1380	2.1399	2.1522	3.4761	2.8026	2.7986	2.1138	2.1204
C3	2.5658	1.5123		1.5145	2.3816	3.4836	2.8646	2.7918	2.1571	2.1582	2.1577	1.0951	1.0947
C4	3.9099	2.5364	1.5145		2.7873	4.6735	4.2376	4.2262	1.0895	1.0889	1.0886	2.1664	2.1690
O5	2.3742	1.2060	2.3816	2.7873		2.5140	3.0490	3.1241	3.8634	2.7784	2.7433	3.0608	3.0956
H6	1.0863	2.1380	3.4836	4.6735	2.5140		1.7774	1.7838	5.5807	4.8606	4.8442	3.7370	3.7580
H7	1.0920	2.1399	2.8646	4.2376	3.0490	1.7774		1.7530	4.9362	4.4009	4.7882	3.2169	2.6095
H8	1.0911	2.1522	2.7918	4.2262	3.1241	1.7838	1.7530		4.8890	4.7562	4.4830	2.5685	3.0129
H9	4.7156	3.4761	2.1571	1.0895	3.8634	5.5807	4.9362	4.8890		1.7670	1.7678	2.5047	2.5049
H10	4.2066	2.8026	2.1582	1.0889	2.7784	4.8606	4.4009	4.7562	1.7670		1.7520	3.0728	2.5343
H11	4.2310	2.7986	2.1577	1.0886	2.7433	4.8442	4.7882	4.4830	1.7678	1.7520		2.5279	3.0740
H12	2.7853	2.1138	1.0951	2.1664	3.0608	3.7370	3.2169	2.5685	2.5047	3.0728	2.5279		1.7348
H13	2.7470	2.1204	1.0947	2.1690	3.0956	3.7580	2.6095	3.0129	2.5049	2.5343	3.0740	1.7348

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	116.351	C1	C2	O5	121.689
C2	C1	H6	109.971	C2	C1	H7	109.776
C2	C1	H8	110.817	C2	C3	C4	113.857
C2	C3	H12	107.249	C2	C3	H13	107.776
C3	C2	O5	121.960	C3	C4	H9	110.806
C3	C4	H10	110.937	C3	C4	H11	110.908
C4	C3	H12	111.216	C4	C3	H13	111.450
H6	C1	H7	109.363	H6	C1	H8	110.021
H7	C1	H8	106.834	H9	C4	H10	108.415
H9	C4	H11	108.508	H10	C4	H11	107.142
H12	C3	H13	104.790

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.252
2	C	0.194
3	C	-0.162
4	C	-0.262
5	O	-0.266
6	H	0.106
7	H	0.093
8	H	0.089
9	H	0.085
10	H	0.096
11	H	0.098
12	H	0.092
13	H	0.089

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

	x	y	z	Total
	0.206	-2.803	0.015	2.811
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.932	-1.127	0.067
y	-1.127	-34.953	0.013
z	0.067	0.013	-30.442

Traceless
	x	y	z
x	2.765	-1.127	0.067
y	-1.127	-4.766	0.013
z	0.067	0.013	2.001

Polar
3z²-r²	4.001
x²-y²	5.021
xy	-1.127
xz	0.067
yz	0.013

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

	x	y	z
x	8.601	-0.213	0.015
y	-0.213	7.720	-0.004
z	0.015	-0.004	6.100

<r²> (average value of r²) Å²

<r²>	135.838
(<r²>)^1/2	11.655

	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: mPW1PW91/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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