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	hartrees
Energy at 0K	-193.232213
Energy at 298.15K	-193.238063
HF Energy	-193.232213
Nuclear repulsion energy	119.369348

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	3139	3139	8.76	68.10	0.54	0.70
2	A	3074	3074	0.00	11.95	0.75	0.86
3	A	3025	3025	8.81	301.94	0.00	0.01
4	A	1775	1775	185.19	12.30	0.60	0.75
5	A	1479	1479	31.82	12.45	0.62	0.76
6	A	1475	1475	0.04	8.78	0.75	0.86
7	A	1387	1387	16.17	1.38	0.68	0.81
8	A	1082	1082	0.03	1.89	0.22	0.35
9	A	876	876	0.00	0.17	0.75	0.86
10	A	779	779	1.90	16.24	0.11	0.20
11	A	365	365	1.52	0.63	0.66	0.80
12	A	39	39	0.00	0.24	0.75	0.86
13	B	3137	3137	14.62	53.76	0.75	0.86
14	B	3081	3081	21.99	95.31	0.75	0.86
15	B	3019	3019	1.43	2.83	0.75	0.86
16	B	1497	1497	18.42	0.01	0.75	0.86
17	B	1469	1469	0.29	1.17	0.75	0.86
18	B	1387	1387	49.19	0.11	0.75	0.86
19	B	1232	1232	74.31	5.26	0.75	0.86
20	B	1114	1114	1.55	0.11	0.75	0.86
21	B	879	879	9.15	1.81	0.75	0.86
22	B	521	521	14.15	1.26	0.75	0.86
23	B	479	479	0.47	0.28	0.75	0.86
24	B	129	129	0.05	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.185
O2	0.000	0.000	1.397
C3	0.000	1.289	-0.612
C4	0.000	-1.289	-0.612
H5	0.002	2.144	0.059
H6	-0.002	-2.144	0.059
H7	0.877	1.328	-1.265
H8	-0.879	1.330	-1.262
H9	-0.877	-1.328	-1.265
H10	0.879	-1.330	-1.262

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2125	1.5153	1.5153	2.1480	2.1480	2.1524	2.1526	2.1524	2.1526
O2	1.2125		2.3872	2.3872	2.5273	2.5273	3.1011	3.1002	3.1011	3.1002
C3	1.5153	2.3872		2.5777	1.0878	3.4983	1.0939	1.0938	2.8358	2.8378
C4	1.5153	2.3872	2.5777		3.4983	1.0878	2.8358	2.8378	1.0939	1.0938
H5	2.1480	2.5273	1.0878	3.4983		4.2886	1.7848	1.7850	3.8187	3.8191
H6	2.1480	2.5273	3.4983	1.0878	4.2886		3.8187	3.8191	1.7848	1.7850
H7	2.1524	3.1011	1.0939	2.8358	1.7848	3.8187		1.7564	3.1829	2.6578
H8	2.1526	3.1002	1.0938	2.8378	1.7850	3.8191	1.7564		2.6578	3.1885
H9	2.1524	3.1011	2.8358	1.0939	3.8187	1.7848	3.1829	2.6578		1.7564
H10	2.1526	3.1002	2.8378	1.0938	3.8191	1.7850	2.6578	3.1885	1.7564

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.125	C1	C3	H7	110.112
C1	C3	H8	110.139	C1	C4	H6	110.125
C1	C4	H9	110.112	C1	C4	H10	110.139
O2	C1	C3	121.730	O2	C1	C4	121.730
C3	C1	C4	116.541	H5	C3	H7	109.786
H5	C3	H8	109.813	H6	C4	H9	109.786
H6	C4	H10	109.813	H7	C3	H8	106.810
H9	C4	H10	106.810

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: TPSSh/6-311+G(3df,2p)

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	0.337
2	O	-0.728
3	C	-0.139
4	C	-0.139
5	H	0.099
6	H	0.099
7	H	0.118
8	H	0.118
9	H	0.118
10	H	0.118

<r²>	82.005
(<r²>)^1/2	9.056

All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: TPSSh/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)