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	hartrees
Energy at 0K	-193.202167
Energy at 298.15K	-193.208037
HF Energy	-193.202167
Nuclear repulsion energy	119.002206

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3147	3058	6.26
2	A₁	3028	2942	6.64
3	A₁	1793	1742	194.22
4	A₁	1444	1403	24.41
5	A₁	1369	1330	20.00
6	A₁	1069	1038	0.02
7	A₁	794	771	1.39
8	A₁	378	367	1.74
9	A₂	3086	2999	0.00
10	A₂	1443	1402	0.00
11	A₂	875	850	0.00
12	A₂	28	27	0.00
13	B₁	3094	3006	15.21
14	B₁	1465	1424	18.11
15	B₁	1099	1068	3.00
16	B₁	487	473	0.53
17	B₁	132	129	0.08
18	B₂	3145	3056	10.48
19	B₂	3020	2935	0.68
20	B₂	1434	1393	0.12
21	B₂	1380	1341	63.85
22	B₂	1233	1198	62.45
23	B₂	885	860	6.46
24	B₂	532	517	15.16

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.184
O2	0.000	0.000	1.401
C3	0.000	1.290	-0.613
C4	0.000	-1.290	-0.613
H5	0.000	2.155	0.061
H6	0.000	-2.155	0.061
H7	0.884	1.332	-1.269
H8	-0.884	1.332	-1.269
H9	-0.884	-1.332	-1.269
H10	0.884	-1.332	-1.269

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2169	1.5162	1.5162	2.1580	2.1580	2.1604	2.1604	2.1604	2.1604
O2	1.2169		2.3912	2.3912	2.5369	2.5369	3.1120	3.1120	3.1120	3.1120
C3	1.5162	2.3912		2.5804	1.0959	3.5100	1.1022	1.1022	2.8439	2.8439
C4	1.5162	2.3912	2.5804		3.5100	1.0959	2.8439	2.8439	1.1022	1.1022
H5	2.1580	2.5369	1.0959	3.5100		4.3090	1.7970	1.7970	3.8349	3.8349
H6	2.1580	2.5369	3.5100	1.0959	4.3090		3.8349	3.8349	1.7970	1.7970
H7	2.1604	3.1120	1.1022	2.8439	1.7970	3.8349		1.7682	3.1970	2.6635
H8	2.1604	3.1120	1.1022	2.8439	1.7970	3.8349	1.7682		2.6635	3.1970
H9	2.1604	3.1120	2.8439	1.1022	3.8349	1.7970	3.1970	2.6635		1.7682
H10	2.1604	3.1120	2.8439	1.1022	3.8349	1.7970	2.6635	3.1970	1.7682

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.374	C1	C3	H7	110.188
C1	C3	H8	110.188	C1	C4	H6	110.374
C1	C4	H9	110.188	C1	C4	H10	110.188
O2	C1	C3	121.685	O2	C1	C4	121.685
C3	C1	C4	116.629	H5	C3	H7	109.676
H5	C3	H8	109.676	H6	C4	H9	109.676
H6	C4	H10	109.676	H7	C3	H8	106.669
H9	C4	H10	106.669

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: B3LYP/Sadlej_pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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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
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Number	Element	Mulliken
1	C	-3.150
2	O	-0.044
3	C	4.054
4	C	4.054
5	H	-0.953
6	H	-0.953
7	H	-0.752
8	H	-0.752
9	H	-0.752
10	H	-0.752

<r²>	82.600
(<r²>)^1/2	9.088

All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: B3LYP/Sadlej_pVTZ

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)