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	hartrees
Energy at 0K	-191.977401
Energy at 298.15K	-191.983311
HF Energy	-191.977401
Nuclear repulsion energy	117.826997

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	3115	3115	9.17	74.75	0.59	0.74
2	A	3050	3050	0.00	9.09	0.75	0.86
3	A	2999	2999	6.10	185.33	0.01	0.02
4	A	1701	1701	79.85	2.24	0.40	0.57
5	A	1503	1503	0.00	39.88	0.75	0.86
6	A	1494	1494	30.71	38.69	0.74	0.85
7	A	1400	1400	30.77	5.80	0.56	0.72
8	A	1085	1085	0.04	4.91	0.57	0.72
9	A	910	910	0.00	3.13	0.75	0.86
10	A	736	736	1.24	11.55	0.17	0.29
11	A	382	382	0.88	0.44	0.39	0.56
12	A	60	60	0.00	0.08	0.75	0.86
13	B	3114	3114	17.46	52.17	0.75	0.86
14	B	3059	3059	21.53	101.81	0.75	0.86
15	B	2992	2992	1.34	0.82	0.75	0.86
16	B	1529	1529	26.60	0.21	0.75	0.86
17	B	1491	1491	0.81	1.27	0.75	0.86
18	B	1390	1390	43.16	9.38	0.75	0.86
19	B	1188	1188	102.52	0.04	0.75	0.86
20	B	1125	1125	7.37	0.02	0.75	0.86
21	B	867	867	16.74	2.48	0.75	0.86
22	B	499	499	9.64	2.37	0.75	0.86
23	B	497	497	0.23	1.21	0.75	0.86
24	B	151	151	0.73	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.200
O2	0.000	0.000	1.441
C3	0.000	1.284	-0.636
C4	0.000	-1.284	-0.636
H5	0.001	2.157	0.026
H6	-0.001	-2.157	0.026
H7	0.888	1.307	-1.288
H8	-0.889	1.307	-1.287
H9	-0.888	-1.307	-1.288
H10	0.889	-1.307	-1.287

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2407	1.5325	1.5325	2.1643	2.1643	2.1705	2.1705	2.1705	2.1705
O2	1.2407		2.4420	2.4420	2.5799	2.5799	3.1532	3.1529	3.1532	3.1529
C3	1.5325	2.4420		2.5683	1.0959	3.5046	1.1019	1.1018	2.8154	2.8159
C4	1.5325	2.4420	2.5683		3.5046	1.0959	2.8154	2.8159	1.1019	1.1018
H5	2.1643	2.5799	1.0959	3.5046		4.3146	1.7992	1.7993	3.8100	3.8101
H6	2.1643	2.5799	3.5046	1.0959	4.3146		3.8100	3.8101	1.7992	1.7993
H7	2.1705	3.1532	1.1019	2.8154	1.7992	3.8100		1.7769	3.1601	2.6142
H8	2.1705	3.1529	1.1018	2.8159	1.7993	3.8101	1.7769		2.6142	3.1616
H9	2.1705	3.1532	2.8154	1.1019	3.8100	1.7992	3.1601	2.6142		1.7769
H10	2.1705	3.1529	2.8159	1.1018	3.8101	1.7993	2.6142	3.1616	1.7769

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.747	C1	C3	H7	109.878
C1	C3	H8	109.884	C1	C4	H6	109.747
C1	C4	H9	109.878	C1	C4	H10	109.884
O2	C1	C3	123.078	O2	C1	C4	123.078
C3	C1	C4	113.843	H5	C3	H7	109.907
H5	C3	H8	109.917	H6	C4	H9	109.907
H6	C4	H10	109.917	H7	C3	H8	107.478
H9	C4	H10	107.478

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: B97D3/3-21G*

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	0.394
2	O	-0.425
3	C	-0.653
4	C	-0.653
5	H	0.231
6	H	0.231
7	H	0.219
8	H	0.219
9	H	0.219
10	H	0.219

<r²>	83.207
(<r²>)^1/2	9.122

All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: B97D3/3-21G*

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)