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	hartrees
Energy at 0K	-193.108319
Energy at 298.15K	-193.114253
HF Energy	-193.108319
Nuclear repulsion energy	119.503913

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	3179	3179	7.36	66.56	0.63	0.77
2	A	3124	3124	0.00	8.35	0.75	0.86
3	A	3055	3055	5.56	201.05	0.01	0.02
4	A	1864	1864	168.64	7.13	0.49	0.65
5	A	1474	1474	21.72	25.76	0.72	0.84
6	A	1470	1470	0.03	24.66	0.75	0.86
7	A	1388	1388	16.67	2.51	0.67	0.80
8	A	1086	1086	0.04	3.56	0.52	0.69
9	A	883	883	0.00	2.06	0.75	0.86
10	A	795	795	1.06	12.33	0.14	0.25
11	A	382	382	1.35	0.30	0.56	0.72
12	A	47	47	0.00	0.05	0.75	0.86
13	B	3177	3177	9.65	52.42	0.75	0.86
14	B	3130	3130	16.89	99.35	0.75	0.86
15	B	3050	3050	1.70	0.14	0.75	0.86
16	B	1495	1495	19.16	0.23	0.75	0.86
17	B	1464	1464	0.32	1.05	0.75	0.86
18	B	1395	1395	67.49	2.80	0.75	0.86
19	B	1241	1241	67.47	1.06	0.75	0.86
20	B	1124	1124	4.19	0.02	0.75	0.86
21	B	891	891	5.79	2.78	0.75	0.86
22	B	534	534	14.96	1.47	0.75	0.86
23	B	494	494	0.43	0.70	0.75	0.86
24	B	146	146	0.01	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.191
O2	0.000	0.000	1.396
C3	0.000	1.285	-0.614
C4	0.000	-1.285	-0.614
H5	0.002	2.145	0.056
H6	-0.002	-2.145	0.056
H7	0.879	1.321	-1.266
H8	-0.881	1.323	-1.263
H9	-0.879	-1.321	-1.266
H10	0.881	-1.323	-1.263

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2048	1.5165	1.5165	2.1492	2.1492	2.1543	2.1545	2.1543	2.1545
O2	1.2048		2.3855	2.3855	2.5288	2.5288	3.0990	3.0980	3.0990	3.0980
C3	1.5165	2.3855		2.5707	1.0900	3.4952	1.0951	1.0951	2.8270	2.8289
C4	1.5165	2.3855	2.5707		3.4952	1.0900	2.8270	2.8289	1.0951	1.0951
H5	2.1492	2.5288	1.0900	3.4952		4.2899	1.7877	1.7880	3.8131	3.8133
H6	2.1492	2.5288	3.4952	1.0900	4.2899		3.8131	3.8133	1.7877	1.7880
H7	2.1543	3.0990	1.0951	2.8270	1.7877	3.8131		1.7598	3.1736	2.6444
H8	2.1545	3.0980	1.0951	2.8289	1.7880	3.8133	1.7598		2.6444	3.1792
H9	2.1543	3.0990	2.8270	1.0951	3.8131	1.7877	3.1736	2.6444		1.7598
H10	2.1545	3.0980	2.8289	1.0951	3.8133	1.7880	2.6444	3.1792	1.7598

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.008	C1	C3	H7	110.109
C1	C3	H8	110.124	C1	C4	H6	110.008
C1	C4	H9	110.109	C1	C4	H10	110.124
O2	C1	C3	122.051	O2	C1	C4	122.051
C3	C1	C4	115.897	H5	C3	H7	109.799
H5	C3	H8	109.826	H6	C4	H9	109.799
H6	C4	H10	109.826	H7	C3	H8	106.925
H9	C4	H10	106.925

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: wB97X-D/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	0.384
2	O	-0.301
3	C	-0.520
4	C	-0.520
5	H	0.167
6	H	0.167
7	H	0.156
8	H	0.156
9	H	0.156
10	H	0.156

<r²>	81.433
(<r²>)^1/2	9.024

All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: wB97X-D/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)