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	hartrees
Energy at 0K	-190.630452
Energy at 298.15K	-190.636235
HF Energy	-190.630452
Nuclear repulsion energy	116.529226

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	3516	3112	0.13	32.50	0.74	0.85
2	A	3487	3086	0.00	5.57	0.75	0.86
3	A	3324	2941	0.11	83.86	0.00	0.01
4	A	1879	1663	29.77	2.07	0.18	0.30
5	A	1662	1471	13.97	32.04	0.74	0.85
6	A	1659	1468	0.00	27.98	0.75	0.86
7	A	1538	1361	5.52	4.75	0.53	0.70
8	A	1148	1016	4.22	7.27	0.73	0.84
9	A	986	873	0.00	1.85	0.75	0.86
10	A	815	721	0.27	8.88	0.20	0.34
11	A	368	326	0.57	0.35	0.62	0.77
12	A	100	89	0.00	0.05	0.75	0.86
13	B	3514	3110	0.23	25.06	0.75	0.86
14	B	3489	3088	0.00	51.57	0.75	0.86
15	B	3321	2939	1.57	0.06	0.75	0.86
16	B	1668	1476	12.08	1.10	0.75	0.86
17	B	1662	1471	0.08	0.19	0.75	0.86
18	B	1530	1354	13.39	6.11	0.75	0.86
19	B	1286	1138	89.21	0.05	0.75	0.86
20	B	1168	1034	8.37	0.32	0.75	0.86
21	B	980	867	1.78	3.00	0.75	0.86
22	B	506	448	6.96	1.88	0.75	0.86
23	B	481	425	0.05	0.94	0.75	0.86
24	B	149	131	0.03	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.203
O2	0.000	0.000	1.453
C3	0.000	1.309	-0.643
C4	0.000	-1.309	-0.643
H5	-0.000	2.189	0.014
H6	0.000	-2.189	0.014
H7	0.890	1.340	-1.289
H8	-0.890	1.340	-1.290
H9	-0.890	-1.340	-1.289
H10	0.890	-1.340	-1.290

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2498	1.5589	1.5589	2.1974	2.1974	2.1948	2.1948	2.1948	2.1948
O2	1.2498		2.4713	2.4713	2.6197	2.6197	3.1796	3.1797	3.1796	3.1797
C3	1.5589	2.4713		2.6182	1.0986	3.5596	1.1007	1.1007	2.8688	2.8686
C4	1.5589	2.4713	2.6182		3.5596	1.0986	2.8688	2.8686	1.1007	1.1007
H5	2.1974	2.6197	1.0986	3.5596		4.3786	1.7926	1.7926	3.8665	3.8665
H6	2.1974	2.6197	3.5596	1.0986	4.3786		3.8665	3.8665	1.7926	1.7926
H7	2.1948	3.1796	1.1007	2.8688	1.7926	3.8665		1.7806	3.2181	2.6804
H8	2.1948	3.1797	1.1007	2.8686	1.7926	3.8665	1.7806		2.6804	3.2177
H9	2.1948	3.1796	2.8688	1.1007	3.8665	1.7926	3.2181	2.6804		1.7806
H10	2.1948	3.1797	2.8686	1.1007	3.8665	1.7926	2.6804	3.2177	1.7806

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.363	C1	C3	H7	110.036
C1	C3	H8	110.035	C1	C4	H6	110.363
C1	C4	H9	110.036	C1	C4	H10	110.035
O2	C1	C3	122.882	O2	C1	C4	122.882
C3	C1	C4	114.235	H5	C3	H7	109.197
H5	C3	H8	109.197	H6	C4	H9	109.197
H6	C4	H10	109.197	H7	C3	H8	107.968
H9	C4	H10	107.968

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: B3PW91/STO-3G

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	0.160
2	O	-0.181
3	C	-0.255
4	C	-0.255
5	H	0.090
6	H	0.090
7	H	0.088
8	H	0.088
9	H	0.088
10	H	0.088

<r²>	83.798
(<r²>)^1/2	9.154

All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: B3PW91/STO-3G

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)