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	hartrees
Energy at 0K	-192.013824
Energy at 298.15K	-192.019945
HF Energy	-192.013824
Nuclear repulsion energy	120.152339

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3296	3010	11.37
2	A₁	3177	2901	10.82
3	A₁	1987	1814	268.48
4	A₁	1570	1434	25.94
5	A₁	1508	1376	9.18
6	A₁	1169	1068	0.36
7	A₁	848	775	0.08
8	A₁	402	367	2.03
9	A₂	3235	2953	0.00
10	A₂	1574	1437	0.00
11	A₂	959	876	0.00
12	A₂	39	35	0.00
13	B₁	3244	2962	30.87
14	B₁	1596	1457	17.19
15	B₁	1217	1111	2.95
16	B₁	532	486	2.27
17	B₁	149	136	0.48
18	B₂	3294	3008	15.92
19	B₂	3169	2893	1.89
20	B₂	1562	1426	0.00
21	B₂	1525	1392	54.98
22	B₂	1338	1222	61.59
23	B₂	970	885	3.70
24	B₂	575	525	22.87

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.187
O2	0.000	0.000	1.379
C3	0.000	1.286	-0.606
C4	0.000	-1.286	-0.606
H5	0.000	2.139	0.066
H6	0.000	-2.139	0.066
H7	0.879	1.327	-1.253
H8	-0.879	1.327	-1.253
H9	-0.879	-1.327	-1.253
H10	0.879	-1.327	-1.253

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.1923	1.5110	1.5110	2.1424	2.1424	2.1456	2.1456	2.1456	2.1456
O2	1.1923		2.3654	2.3654	2.5098	2.5098	3.0753	3.0753	3.0753	3.0753
C3	1.5110	2.3654		2.5729	1.0856	3.4907	1.0916	1.0916	2.8317	2.8317
C4	1.5110	2.3654	2.5729		3.4907	1.0856	2.8317	2.8317	1.0916	1.0916
H5	2.1424	2.5098	1.0856	3.4907		4.2780	1.7807	1.7807	3.8108	3.8108
H6	2.1424	2.5098	3.4907	1.0856	4.2780		3.8108	3.8108	1.7807	1.7807
H7	2.1456	3.0753	1.0916	2.8317	1.7807	3.8108		1.7571	3.1825	2.6534
H8	2.1456	3.0753	1.0916	2.8317	1.7807	3.8108	1.7571		2.6534	3.1825
H9	2.1456	3.0753	2.8317	1.0916	3.8108	1.7807	3.1825	2.6534		1.7571
H10	2.1456	3.0753	2.8317	1.0916	3.8108	1.7807	2.6534	3.1825	1.7571

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.113	C1	C3	H7	110.009
C1	C3	H8	110.009	C1	C4	H6	110.113
C1	C4	H9	110.009	C1	C4	H10	110.009
O2	C1	C3	121.639	O2	C1	C4	121.639
C3	C1	C4	116.721	H5	C3	H7	109.740
H5	C3	H8	109.740	H6	C4	H9	109.740
H6	C4	H10	109.740	H7	C3	H8	107.182
H9	C4	H10	107.182

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: HF/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	-2.547
2	O	-0.324
3	C	3.286
4	C	3.286
5	H	-0.798
6	H	-0.798
7	H	-0.526
8	H	-0.526
9	H	-0.526
10	H	-0.526

<r²>	81.381
(<r²>)^1/2	9.021

All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: HF/Sadlej_pVTZ

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)