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	hartrees
Energy at 0K	-193.104479
Energy at 298.15K	-193.110372
HF Energy	-193.104479
Nuclear repulsion energy	119.422356

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	3203	3037	6.78	71.50	0.60	0.75
2	A	3141	2979	0.00	10.13	0.75	0.86
3	A	3080	2921	5.78	204.85	0.01	0.02
4	A	1859	1763	161.75	6.66	0.47	0.64
5	A	1501	1423	25.52	30.39	0.73	0.84
6	A	1496	1419	0.00	30.48	0.75	0.86
7	A	1413	1340	17.76	3.00	0.69	0.82
8	A	1098	1041	0.07	4.10	0.56	0.72
9	A	895	848	0.00	3.58	0.75	0.86
10	A	806	764	0.79	11.06	0.17	0.28
11	A	378	358	1.34	0.36	0.50	0.67
12	A	39	37	0.00	0.07	0.75	0.86
13	B	3202	3037	9.44	56.24	0.75	0.86
14	B	3148	2985	17.47	106.57	0.75	0.86
15	B	3074	2915	1.21	0.58	0.75	0.86
16	B	1519	1441	23.28	0.35	0.75	0.86
17	B	1492	1414	0.32	1.60	0.75	0.86
18	B	1420	1347	74.38	4.97	0.75	0.86
19	B	1260	1195	70.78	0.62	0.75	0.86
20	B	1134	1076	5.35	0.00	0.75	0.86
21	B	902	856	4.19	3.40	0.75	0.86
22	B	535	507	14.87	1.67	0.75	0.86
23	B	491	465	0.23	1.06	0.75	0.86
24	B	137	130	0.12	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.185
O2	0.000	0.000	1.396
C3	0.000	1.286	-0.613
C4	0.000	-1.286	-0.613
H5	0.001	2.141	0.064
H6	-0.001	-2.141	0.064
H7	0.879	1.333	-1.264
H8	-0.880	1.333	-1.264
H9	-0.879	-1.333	-1.264
H10	0.880	-1.333	-1.264

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2115	1.5131	1.5131	2.1444	2.1444	2.1562	2.1562	2.1562	2.1562
O2	1.2115		2.3852	2.3852	2.5218	2.5218	3.1030	3.1026	3.1030	3.1026
C3	1.5131	2.3852		2.5718	1.0901	3.4930	1.0955	1.0955	2.8382	2.8386
C4	1.5131	2.3852	2.5718		3.4930	1.0901	2.8382	2.8386	1.0955	1.0955
H5	2.1444	2.5218	1.0901	3.4930		4.2819	1.7858	1.7858	3.8216	3.8216
H6	2.1444	2.5218	3.4930	1.0901	4.2819		3.8216	3.8216	1.7858	1.7858
H7	2.1562	3.1030	1.0955	2.8382	1.7858	3.8216		1.7590	3.1933	2.6660
H8	2.1562	3.1026	1.0955	2.8386	1.7858	3.8216	1.7590		2.6660	3.1948
H9	2.1562	3.1030	2.8382	1.0955	3.8216	1.7858	3.1933	2.6660		1.7590
H10	2.1562	3.1026	2.8386	1.0955	3.8216	1.7858	2.6660	3.1948	1.7590

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.857	C1	C3	H7	110.481
C1	C3	H8	110.479	C1	C4	H6	109.857
C1	C4	H9	110.481	C1	C4	H10	110.479
O2	C1	C3	121.802	O2	C1	C4	121.802
C3	C1	C4	116.396	H5	C3	H7	109.581
H5	C3	H8	109.581	H6	C4	H9	109.581
H6	C4	H10	109.581	H7	C3	H8	106.809
H9	C4	H10	106.809

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: mPW1PW91/6-31G*

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	0.458
2	O	-0.433
3	C	-0.608
4	C	-0.608
5	H	0.210
6	H	0.210
7	H	0.193
8	H	0.193
9	H	0.193
10	H	0.193

<r²>	81.544
(<r²>)^1/2	9.030

All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: mPW1PW91/6-31G*

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)