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	hartrees
Energy at 0K	-191.905857
Energy at 298.15K	-191.911962
HF Energy	-191.905857
Nuclear repulsion energy	119.325955

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	3339	3006	17.62	66.76	0.60	0.75
2	A	3279	2952	0.00	7.20	0.75	0.86
3	A	3211	2892	19.34	278.92	0.02	0.03
4	A	1885	1697	209.72	10.21	0.53	0.69
5	A	1623	1461	0.46	26.01	0.75	0.86
6	A	1623	1461	47.09	28.28	0.74	0.85
7	A	1565	1409	16.08	1.81	0.45	0.62
8	A	1204	1084	1.07	10.63	0.73	0.84
9	A	1014	913	0.00	7.67	0.75	0.86
10	A	853	768	0.37	16.99	0.15	0.26
11	A	404	363	1.68	0.33	0.54	0.70
12	A	32	29	0.00	0.13	0.75	0.86
13	B	3336	3004	22.60	49.72	0.75	0.86
14	B	3287	2960	54.99	99.79	0.75	0.86
15	B	3205	2885	7.74	0.02	0.75	0.86
16	B	1639	1476	39.40	0.30	0.75	0.86
17	B	1617	1456	1.60	0.96	0.75	0.86
18	B	1559	1404	53.75	1.32	0.75	0.86
19	B	1380	1243	73.84	0.28	0.75	0.86
20	B	1257	1132	4.86	0.15	0.75	0.86
21	B	1018	917	0.97	5.34	0.75	0.86
22	B	566	510	25.43	2.38	0.75	0.86
23	B	536	483	2.55	2.23	0.75	0.86
24	B	148	133	0.16	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.175
O2	0.000	0.000	1.399
C3	0.000	1.292	-0.613
C4	0.000	-1.292	-0.613
H5	-0.001	2.137	0.060
H6	0.001	-2.137	0.060
H7	0.875	1.343	-1.251
H8	-0.874	1.342	-1.253
H9	-0.875	-1.343	-1.251
H10	0.874	-1.342	-1.253

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2245	1.5131	1.5131	2.1399	2.1399	2.1452	2.1452	2.1452	2.1452
O2	1.2245		2.3910	2.3910	2.5219	2.5219	3.0973	3.0981	3.0973	3.0981
C3	1.5131	2.3910		2.5847	1.0794	3.4945	1.0847	1.0847	2.8490	2.8482
C4	1.5131	2.3910	2.5847		3.4945	1.0794	2.8490	2.8482	1.0847	1.0847
H5	2.1399	2.5219	1.0794	3.4945		4.2737	1.7657	1.7657	3.8197	3.8196
H6	2.1399	2.5219	3.4945	1.0794	4.2737		3.8197	3.8196	1.7657	1.7657
H7	2.1452	3.0973	1.0847	2.8490	1.7657	3.8197		1.7490	3.2053	2.6843
H8	2.1452	3.0981	1.0847	2.8482	1.7657	3.8196	1.7490		2.6843	3.2024
H9	2.1452	3.0973	2.8490	1.0847	3.8197	1.7657	3.2053	2.6843		1.7490
H10	2.1452	3.0981	2.8482	1.0847	3.8196	1.7657	2.6843	3.2024	1.7490

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.134	C1	C3	H7	110.241
C1	C3	H8	110.247	C1	C4	H6	110.134
C1	C4	H9	110.241	C1	C4	H10	110.247
O2	C1	C3	121.343	O2	C1	C4	121.343
C3	C1	C4	117.315	H5	C3	H7	109.353
H5	C3	H8	109.357	H6	C4	H9	109.353
H6	C4	H10	109.357	H7	C3	H8	107.460
H9	C4	H10	107.460

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: HF/SDD

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	0.430
2	O	-0.384
3	C	-0.645
4	C	-0.645
5	H	0.233
6	H	0.233
7	H	0.194
8	H	0.194
9	H	0.194
10	H	0.194

<r²>	82.425
(<r²>)^1/2	9.079

All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: HF/SDD

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)