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	hartrees
Energy at 0K	-192.923154
Energy at 298.15K	-192.928968
HF Energy	-192.923154
Nuclear repulsion energy	118.641821

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	3102	3070	6.43	68.12	0.61	0.76
2	A	3040	3009	0.00	11.43	0.75	0.86
3	A	2978	2947	5.07	213.49	0.00	0.01
4	A	1762	1744	139.73	6.53	0.34	0.51
5	A	1417	1403	22.08	27.50	0.71	0.83
6	A	1412	1398	0.00	26.67	0.75	0.86
7	A	1321	1308	17.69	4.85	0.47	0.64
8	A	1041	1031	0.11	3.56	0.47	0.64
9	A	839	830	0.00	1.87	0.75	0.86
10	A	769	761	1.80	11.49	0.15	0.25
11	A	363	359	1.28	0.44	0.54	0.70
12	A	54	54	0.00	0.07	0.75	0.86
13	B	3101	3069	9.89	55.36	0.75	0.86
14	B	3046	3015	13.17	99.93	0.75	0.86
15	B	2972	2941	1.18	1.44	0.75	0.86
16	B	1437	1422	16.66	0.18	0.75	0.86
17	B	1406	1391	0.12	1.82	0.75	0.86
18	B	1324	1311	65.04	5.23	0.75	0.86
19	B	1192	1180	69.93	1.20	0.75	0.86
20	B	1072	1061	3.88	0.11	0.75	0.86
21	B	846	837	7.89	2.72	0.75	0.86
22	B	509	504	12.10	1.52	0.75	0.86
23	B	472	467	0.04	0.64	0.75	0.86
24	B	140	139	0.16	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	1.409
C3	0.000	1.291	-0.618
C4	0.000	-1.291	-0.618
H5	-0.000	2.157	0.058
H6	0.000	-2.157	0.058
H7	0.884	1.333	-1.277
H8	-0.884	1.334	-1.277
H9	-0.884	-1.333	-1.277
H10	0.884	-1.334	-1.277

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2190	1.5229	1.5229	2.1606	2.1606	2.1704	2.1706	2.1704	2.1706
O2	1.2190		2.4029	2.4029	2.5446	2.5446	3.1260	3.1264	3.1260	3.1264
C3	1.5229	2.4029		2.5827	1.0979	3.5136	1.1037	1.1036	2.8471	2.8471
C4	1.5229	2.4029	2.5827		3.5136	1.0979	2.8471	2.8471	1.1037	1.1036
H5	2.1606	2.5446	1.0979	3.5136		4.3133	1.8004	1.8006	3.8399	3.8400
H6	2.1606	2.5446	3.5136	1.0979	4.3133		3.8399	3.8400	1.8004	1.8006
H7	2.1704	3.1260	1.1037	2.8471	1.8004	3.8399		1.7679	3.2000	2.6670
H8	2.1706	3.1264	1.1036	2.8471	1.8006	3.8400	1.7679		2.6670	3.1995
H9	2.1704	3.1260	2.8471	1.1037	3.8399	1.8004	3.2000	2.6670		1.7679
H10	2.1706	3.1264	2.8471	1.1036	3.8400	1.8006	2.6670	3.1995	1.7679

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.997	C1	C3	H7	110.426
C1	C3	H8	110.443	C1	C4	H6	109.997
C1	C4	H9	110.426	C1	C4	H10	110.443
O2	C1	C3	122.013	O2	C1	C4	122.013
C3	C1	C4	115.974	H5	C3	H7	109.727
H5	C3	H8	109.743	H6	C4	H9	109.727
H6	C4	H10	109.743	H7	C3	H8	106.442
H9	C4	H10	106.442

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: PBEPBE/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	0.370
2	O	-0.262
3	C	-0.501
4	C	-0.501
5	H	0.152
6	H	0.152
7	H	0.148
8	H	0.148
9	H	0.148
10	H	0.148

<r²>	82.377
(<r²>)^1/2	9.076

All results from a given calculation for CH3COCH3 (Acetone)

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

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)