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	hartrees
Energy at 0K	-193.162253
Energy at 298.15K	-193.168121
HF Energy	-193.162253
Nuclear repulsion energy	119.738813

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3159	3159	5.52	68.45	0.58	0.73
2	A	3100	3100	0.00	10.93	0.75	0.86
3	A	3044	3044	5.66	290.74	0.00	0.01
4	A	1806	1806	187.35	9.45	0.58	0.73
5	A	1462	1462	29.07	14.28	0.65	0.79
6	A	1456	1456	0.00	12.81	0.75	0.86
7	A	1376	1376	20.43	1.85	0.68	0.81
8	A	1077	1077	0.01	2.46	0.33	0.50
9	A	875	875	0.00	0.84	0.75	0.86
10	A	794	794	1.74	13.11	0.11	0.20
11	A	377	377	1.65	0.45	0.58	0.73
12	A	34	34	0.00	0.11	0.75	0.86
13	B	3158	3158	11.01	52.96	0.75	0.86
14	B	3107	3107	14.28	93.83	0.75	0.86
15	B	3038	3038	0.76	1.29	0.75	0.86
16	B	1479	1479	20.81	0.00	0.75	0.86
17	B	1450	1450	0.49	1.57	0.75	0.86
18	B	1382	1382	72.16	0.72	0.75	0.86
19	B	1238	1238	67.35	2.05	0.75	0.86
20	B	1113	1113	3.25	0.12	0.75	0.86
21	B	883	883	7.22	1.88	0.75	0.86
22	B	535	535	14.30	1.73	0.75	0.86
23	B	489	489	0.27	0.61	0.75	0.86
24	B	133	133	0.00	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.185
O2	0.000	0.000	1.392
C3	0.000	1.283	-0.610
C4	0.000	-1.283	-0.610
H5	0.000	2.139	0.061
H6	-0.000	-2.139	0.061
H7	0.877	1.325	-1.261
H8	-0.877	1.325	-1.261
H9	-0.877	-1.325	-1.261
H10	0.877	-1.325	-1.261

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2075	1.5096	1.5096	2.1428	2.1428	2.1481	2.1484	2.1481	2.1484
O2	1.2075		2.3783	2.3783	2.5197	2.5197	3.0925	3.0928	3.0925	3.0928
C3	1.5096	2.3783		2.5669	1.0875	3.4879	1.0931	1.0930	2.8278	2.8280
C4	1.5096	2.3783	2.5669		3.4879	1.0875	2.8278	2.8280	1.0931	1.0930
H5	2.1428	2.5197	1.0875	3.4879		4.2785	1.7831	1.7833	3.8101	3.8103
H6	2.1428	2.5197	3.4879	1.0875	4.2785		3.8101	3.8103	1.7831	1.7833
H7	2.1481	3.0925	1.0931	2.8278	1.7831	3.8101		1.7541	3.1779	2.6500
H8	2.1484	3.0928	1.0930	2.8280	1.7833	3.8103	1.7541		2.6500	3.1780
H9	2.1481	3.0925	2.8278	1.0931	3.8101	1.7831	3.1779	2.6500		1.7541
H10	2.1484	3.0928	2.8280	1.0930	3.8103	1.7833	2.6500	3.1780	1.7541

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.133	C1	C3	H7	110.221
C1	C3	H8	110.247	C1	C4	H6	110.133
C1	C4	H9	110.221	C1	C4	H10	110.247
O2	C1	C3	121.767	O2	C1	C4	121.767
C3	C1	C4	116.466	H5	C3	H7	109.718
H5	C3	H8	109.743	H6	C4	H9	109.718
H6	C4	H10	109.743	H7	C3	H8	106.719
H9	C4	H10	106.719

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: B3PW91/Def2TZVPP

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	0.184
2	O	-0.287
3	C	-0.229
4	C	-0.229
5	H	0.105
6	H	0.105
7	H	0.088
8	H	0.088
9	H	0.088
10	H	0.088

<r²>	81.456
(<r²>)^1/2	9.025

All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: B3PW91/Def2TZVPP

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)