CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS	¹A^'
1	2	yes	C1	¹A

Conformer 1 (CS)

Jump to S1C2

Energy calculated at PBEPBE/Def2TZVPP

	hartrees
Energy at 0K	-232.261117
Energy at 298.15K
HF Energy	-232.261117
Nuclear repulsion energy	175.435379

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 PBEPBE/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3085	3048	8.93
2	A'	3056	3019	17.34
3	A'	2984	2948	21.71
4	A'	2970	2934	6.30
5	A'	2947	2911	17.65
6	A'	1727	1706	139.46
7	A'	1447	1430	8.44
8	A'	1413	1396	22.23
9	A'	1393	1376	5.59
10	A'	1361	1344	7.44
11	A'	1328	1312	55.35
12	A'	1312	1297	14.74
13	A'	1150	1136	67.86
14	A'	1074	1061	0.83
15	A'	981	969	4.52
16	A'	905	894	12.92
17	A'	742	733	5.27
18	A'	572	565	5.89
19	A'	391	386	3.65
20	A'	238	235	5.20
21	A"	3058	3021	18.79
22	A"	3031	2995	7.02
23	A"	2973	2937	6.44
24	A"	1440	1422	8.45
25	A"	1422	1405	9.93
26	A"	1235	1220	0.01
27	A"	1087	1073	0.12
28	A"	911	900	3.76
29	A"	722	714	2.85
30	A"	457	452	0.02
31	A"	188	185	0.17
32	A"	97	96	0.03
33	A"	35i	35i	0.10

Unscaled Zero Point Vibrational Energy (zpe) 23829.6 cm^-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 23541.3 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 PBEPBE/Def2TZVPP

A	B	C
0.31578	0.11925	0.09093

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

Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.076	1.634	0.000
C2	0.000	0.557	0.000
C3	0.502	-0.885	0.000
C4	-0.613	-1.928	0.000
O5	-1.183	0.830	0.000
H6	0.609	2.624	0.000
H7	1.723	1.531	0.883
H8	1.723	1.531	-0.883
H9	-0.195	-2.943	0.000
H10	-1.254	-1.817	0.883
H11	-1.254	-1.817	-0.883
H12	1.162	-1.010	-0.874
H13	1.162	-1.010	0.874

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5224	2.5841	3.9420	2.3973	1.0947	1.0997	1.0997	4.7498	4.2562	4.2562	2.7862	2.7862
C2	1.5224		1.5270	2.5591	1.2142	2.1555	2.1673	2.1673	3.5048	2.8259	2.8259	2.1377	2.1377
C3	2.5841	1.5270		1.5265	2.4048	3.5115	2.8476	2.8476	2.1720	2.1749	2.1749	1.1028	1.1028
C4	3.9420	2.5591	1.5265		2.8165	4.7135	4.2661	4.2661	1.0977	1.0967	1.0967	2.1818	2.1818
O5	2.3973	1.2142	2.4048	2.8165		2.5356	3.1168	3.1168	3.9003	2.7916	2.7916	3.1067	3.1067
H6	1.0947	2.1555	3.5115	4.7135	2.5356		1.7935	1.7935	5.6248	4.8964	4.8964	3.7787	3.7787
H7	1.0997	2.1673	2.8476	4.2661	3.1168	1.7935		1.7658	4.9467	4.4798	4.8154	3.1397	2.6018
H8	1.0997	2.1673	2.8476	4.2661	3.1168	1.7935	1.7658		4.9467	4.8154	4.4798	2.6018	3.1397
H9	4.7498	3.5048	2.1720	1.0977	3.9003	5.6248	4.9467	4.9467		1.7802	1.7802	2.5184	2.5184
H10	4.2562	2.8259	2.1749	1.0967	2.7916	4.8964	4.4798	4.8154	1.7802		1.7665	3.0949	2.5474
H11	4.2562	2.8259	2.1749	1.0967	2.7916	4.8964	4.8154	4.4798	1.7802	1.7665		2.5474	3.0949
H12	2.7862	2.1377	1.1028	2.1818	3.1067	3.7787	3.1397	2.6018	2.5184	3.0949	2.5474		1.7488
H13	2.7862	2.1377	1.1028	2.1818	3.1067	3.7787	2.6018	3.1397	2.5184	2.5474	3.0949	1.7488

picture of 2-Butanone state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	115.856	C1	C2	O5	121.923
C2	C1	H6	109.819	C2	C1	H7	110.456
C2	C1	H8	110.456	C2	C3	C4	113.874
C2	C3	H12	107.661	C2	C3	H13	107.661
C3	C2	O5	122.220	C3	C4	H9	110.657
C3	C4	H10	110.953	C3	C4	H11	110.953
C4	C3	H12	111.130	C4	C3	H13	111.130
H6	C1	H7	109.626	H6	C1	H8	109.626
H7	C1	H8	106.809	H9	C4	H10	108.437
H9	C4	H11	108.437	H10	C4	H11	107.286
H12	C3	H13	104.910

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.229
2	C	0.148
3	C	-0.091
4	C	-0.241
5	O	-0.257
6	H	0.101
7	H	0.087
8	H	0.087
9	H	0.080
10	H	0.087
11	H	0.087
12	H	0.071
13	H	0.071

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

	x	y	z	Total
	2.689	-0.678	0.000	2.773
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.309	2.387	0.000
y	2.387	-31.564	0.000
z	0.000	0.000	-30.914

Traceless
	x	y	z
x	-3.070	2.387	0.000
y	2.387	1.047	0.000
z	0.000	0.000	2.022

Polar
3z²-r²	4.045
x²-y²	-2.745
xy	2.387
xz	0.000
yz	0.000

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

	x	y	z
x	8.570	0.487	0.000
y	0.487	9.137	0.000
z	0.000	0.000	6.478

<r²> (average value of r²) Å²

<r²>	137.998
(<r²>)^1/2	11.747

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBE/Def2TZVPP

	hartrees
Energy at 0K	-232.261134
Energy at 298.15K
HF Energy	-232.261134
Nuclear repulsion energy	175.457897

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 PBEPBE/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3086	3049	8.89
2	A	3060	3023	18.67
3	A	3057	3020	17.24
4	A	3032	2995	7.08
5	A	2986	2949	21.84
6	A	2973	2937	6.48
7	A	2971	2935	6.36
8	A	2947	2912	17.48
9	A	1726	1705	139.23
10	A	1448	1431	8.50
11	A	1440	1423	8.51
12	A	1422	1405	9.92
13	A	1413	1396	22.94
14	A	1394	1377	4.80
15	A	1363	1347	7.46
16	A	1330	1314	55.51
17	A	1315	1299	14.84
18	A	1238	1223	0.01
19	A	1150	1137	67.77
20	A	1087	1074	0.11
21	A	1075	1062	0.81
22	A	981	969	4.48
23	A	913	902	3.79
24	A	906	895	12.93
25	A	743	734	5.22
26	A	725	716	2.79
27	A	573	566	5.95
28	A	458	453	0.02
29	A	391	386	3.67
30	A	239	236	5.20
31	A	188	185	0.16
32	A	95	94	0.05
33	A	13i	13i	0.09

Unscaled Zero Point Vibrational Energy (zpe) 23855.3 cm^-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 23566.6 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 PBEPBE/Def2TZVPP

A	B	C
0.31606	0.11926	0.09095

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

Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.890	-0.504	0.000
C2	-0.529	0.166	-0.000
C3	0.684	-0.754	-0.000
C4	2.023	-0.021	0.000
O5	-0.417	1.382	-0.000
H6	-2.681	0.253	-0.000
H7	-1.996	-1.152	-0.883
H8	-1.996	-1.151	0.884
H9	2.859	-0.733	0.000
H10	2.116	0.624	-0.882
H11	2.116	0.624	0.883
H12	0.594	-1.422	0.874
H13	0.594	-1.422	-0.874

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5169	2.5863	3.9425	2.3935	1.0952	1.1000	1.1000	4.7543	4.2540	4.2539	2.7883	2.7886
C2	1.5169		1.5232	2.5591	1.2211	2.1537	2.1608	2.1607	3.5056	2.8256	2.8258	2.1327	2.1327
C3	2.5863	1.5232		1.5261	2.4035	3.5131	2.8503	2.8504	2.1747	2.1740	2.1740	1.1036	1.1036
C4	3.9425	2.5591	1.5261		2.8145	4.7122	4.2677	4.2676	1.0981	1.0970	1.0970	2.1837	2.1837
O5	2.3935	1.2211	2.4035	2.8145		2.5306	3.1139	3.1133	3.8993	2.7871	2.7872	3.1063	3.1064
H6	1.0952	2.1537	3.5131	4.7122	2.5306		1.7946	1.7946	5.6273	4.8916	4.8917	3.7809	3.7811
H7	1.1000	2.1608	2.8503	4.2677	3.1139	1.7946		1.7663	4.9528	4.4792	4.8145	3.1413	2.6046
H8	1.1000	2.1607	2.8504	4.2676	3.1133	1.7946	1.7663		4.9528	4.8144	4.4787	2.6045	3.1421
H9	4.7543	3.5056	2.1747	1.0981	3.8993	5.6273	4.9528	4.9528		1.7810	1.7810	2.5237	2.5236
H10	4.2540	2.8256	2.1740	1.0970	2.7871	4.8916	4.4792	4.8144	1.7810		1.7652	3.0962	2.5498
H11	4.2539	2.8258	2.1740	1.0970	2.7872	4.8917	4.8145	4.4787	1.7810	1.7652		2.5497	3.0962
H12	2.7883	2.1327	1.1036	2.1837	3.1063	3.7809	3.1413	2.6045	2.5237	3.0962	2.5497		1.7476
H13	2.7886	2.1327	1.1036	2.1837	3.1064	3.7811	2.6046	3.1421	2.5236	2.5498	3.0962	1.7476

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	116.584	C1	C2	O5	121.526
C2	C1	H6	110.033	C2	C1	H7	110.305
C2	C1	H8	110.300	C2	C3	C4	114.115
C2	C3	H12	107.486	C2	C3	H13	107.486
C3	C2	O5	121.890	C3	C4	H9	110.875
C3	C4	H10	110.889	C3	C4	H11	110.890
C4	C3	H12	111.260	C4	C3	H13	111.260
H6	C1	H7	109.671	H6	C1	H8	109.667
H7	C1	H8	106.811	H9	C4	H10	108.462
H9	C4	H11	108.461	H10	C4	H11	107.137
H12	C3	H13	104.707

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.229
2	C	0.148
3	C	-0.091
4	C	-0.241
5	O	-0.258
6	H	0.101
7	H	0.087
8	H	0.087
9	H	0.080
10	H	0.087
11	H	0.087
12	H	0.071
13	H	0.071

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

	x	y	z	Total
	-0.180	-2.768	0.000	2.773
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.425	1.137	-0.000
y	1.137	-35.436	0.001
z	-0.000	0.001	-30.916

Traceless
	x	y	z
x	2.752	1.137	-0.000
y	1.137	-4.766	0.001
z	-0.000	0.001	2.015

Polar
3z²-r²	4.029
x²-y²	5.012
xy	1.137
xz	-0.000
yz	0.001

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

	x	y	z
x	9.366	0.230	-0.000
y	0.230	8.339	-0.000
z	-0.000	-0.000	6.477

<r²> (average value of r²) Å²

<r²>	137.966
(<r²>)^1/2	11.746

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

	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: PBEPBE/Def2TZVPP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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