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	hartrees
Energy at 0K	-193.074682
Energy at 298.15K	-193.080638
HF Energy	-193.074682
Nuclear repulsion energy	119.661309

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	3193	3041	4.92	67.34	0.63	0.77
2	A	3138	2988	0.00	8.36	0.75	0.86
3	A	3071	2925	3.73	201.39	0.01	0.02
4	A	1886	1796	172.35	7.84	0.50	0.67
5	A	1471	1401	20.35	27.60	0.73	0.84
6	A	1467	1397	0.00	26.10	0.75	0.86
7	A	1381	1316	14.77	2.11	0.69	0.82
8	A	1082	1030	0.01	3.65	0.53	0.69
9	A	879	838	0.00	2.12	0.75	0.86
10	A	803	765	0.89	13.22	0.15	0.27
11	A	378	360	1.34	0.29	0.52	0.69
12	A	55	52	0.00	0.05	0.75	0.86
13	B	3192	3040	6.96	53.29	0.75	0.86
14	B	3144	2995	12.16	99.42	0.75	0.86
15	B	3066	2920	0.70	0.06	0.75	0.86
16	B	1491	1420	18.30	0.32	0.75	0.86
17	B	1461	1391	0.02	1.03	0.75	0.86
18	B	1392	1325	71.67	2.52	0.75	0.86
19	B	1243	1184	62.77	1.49	0.75	0.86
20	B	1121	1068	3.27	0.07	0.75	0.86
21	B	891	848	4.06	3.17	0.75	0.86
22	B	534	509	16.14	1.42	0.75	0.86
23	B	493	469	0.53	0.75	0.75	0.86
24	B	153	146	0.00	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.190
O2	0.000	0.000	1.393
C3	0.000	1.285	-0.613
C4	0.000	-1.285	-0.613
H5	-0.000	2.141	0.060
H6	0.000	-2.141	0.060
H7	0.880	1.321	-1.262
H8	-0.879	1.321	-1.263
H9	-0.880	-1.321	-1.262
H10	0.879	-1.321	-1.263

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2027	1.5150	1.5150	2.1445	2.1445	2.1513	2.1515	2.1513	2.1515
O2	1.2027		2.3819	2.3819	2.5214	2.5214	3.0932	3.0936	3.0932	3.0936
C3	1.5150	2.3819		2.5695	1.0889	3.4908	1.0939	1.0939	2.8259	2.8258
C4	1.5150	2.3819	2.5695		3.4908	1.0889	2.8259	2.8258	1.0939	1.0939
H5	2.1445	2.5214	1.0889	3.4908		4.2811	1.7874	1.7875	3.8086	3.8087
H6	2.1445	2.5214	3.4908	1.0889	4.2811		3.8086	3.8087	1.7874	1.7875
H7	2.1513	3.0932	1.0939	2.8259	1.7874	3.8086		1.7588	3.1743	2.6421
H8	2.1515	3.0936	1.0939	2.8258	1.7875	3.8087	1.7588		2.6421	3.1737
H9	2.1513	3.0932	2.8259	1.0939	3.8086	1.7874	3.1743	2.6421		1.7588
H10	2.1515	3.0936	2.8258	1.0939	3.8087	1.7875	2.6421	3.1737	1.7588

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.803	C1	C3	H7	110.044
C1	C3	H8	110.062	C1	C4	H6	109.803
C1	C4	H9	110.044	C1	C4	H10	110.062
O2	C1	C3	122.005	O2	C1	C4	122.005
C3	C1	C4	115.990	H5	C3	H7	109.934
H5	C3	H8	109.948	H6	C4	H9	109.934
H6	C4	H10	109.948	H7	C3	H8	107.010
H9	C4	H10	107.010

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: M06-2X/6-31G(2df,p)

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	0.401
2	O	-0.318
3	C	-0.505
4	C	-0.505
5	H	0.161
6	H	0.161
7	H	0.151
8	H	0.151
9	H	0.151
10	H	0.151

<r²>	81.362
(<r²>)^1/2	9.020

All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: M06-2X/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)