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	hartrees
Energy at 0K	-193.022023
Energy at 298.15K	-193.027917
HF Energy	-193.022023
Nuclear repulsion energy	117.414268

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	3091	3068	10.54	74.01	0.56	0.72
2	A	3018	2996	0.00	12.84	0.75	0.86
3	A	2968	2946	9.89	220.96	0.01	0.02
4	A	1652	1639	96.02	2.56	0.31	0.47
5	A	1476	1464	0.00	39.30	0.75	0.86
6	A	1473	1462	33.86	37.65	0.72	0.84
7	A	1393	1383	23.82	6.89	0.53	0.69
8	A	1078	1070	0.05	5.73	0.59	0.74
9	A	903	896	0.00	4.19	0.75	0.86
10	A	759	753	0.82	11.44	0.16	0.28
11	A	376	373	1.25	0.67	0.51	0.67
12	A	65	64	0.00	0.12	0.75	0.86
13	B	3090	3066	17.22	59.07	0.75	0.86
14	B	3026	3003	29.83	112.49	0.75	0.86
15	B	2961	2939	2.36	2.72	0.75	0.86
16	B	1494	1483	23.72	0.34	0.75	0.86
17	B	1469	1457	1.00	2.39	0.75	0.86
18	B	1386	1376	37.42	10.05	0.75	0.86
19	B	1217	1208	97.00	0.02	0.75	0.86
20	B	1112	1104	5.10	0.00	0.75	0.86
21	B	890	883	9.49	3.27	0.75	0.86
22	B	514	510	12.28	2.66	0.75	0.86
23	B	478	475	0.01	1.39	0.75	0.86
24	B	136	135	0.35	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.176
O2	0.000	0.000	1.430
C3	0.000	1.303	-0.624
C4	0.000	-1.303	-0.624
H5	-0.000	2.163	0.060
H6	0.000	-2.163	0.060
H7	0.888	1.357	-1.281
H8	-0.888	1.357	-1.281
H9	-0.888	-1.357	-1.281
H10	0.888	-1.357	-1.281

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2541	1.5294	1.5294	2.1657	2.1657	2.1799	2.1799	2.1799	2.1799
O2	1.2541		2.4331	2.4331	2.5600	2.5600	3.1590	3.1591	3.1590	3.1591
C3	1.5294	2.4331		2.6063	1.0988	3.5327	1.1055	1.1054	2.8799	2.8798
C4	1.5294	2.4331	2.6063		3.5327	1.0988	2.8799	2.8798	1.1055	1.1054
H5	2.1657	2.5600	1.0988	3.5327		4.3251	1.7991	1.7991	3.8693	3.8693
H6	2.1657	2.5600	3.5327	1.0988	4.3251		3.8693	3.8693	1.7991	1.7991
H7	2.1799	3.1590	1.1055	2.8799	1.7991	3.8693		1.7753	3.2425	2.7132
H8	2.1799	3.1591	1.1054	2.8798	1.7991	3.8693	1.7753		2.7132	3.2423
H9	2.1799	3.1590	2.8799	1.1055	3.8693	1.7991	3.2425	2.7132		1.7753
H10	2.1799	3.1591	2.8798	1.1054	3.8693	1.7991	2.7132	3.2423	1.7753

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.891	C1	C3	H7	110.616
C1	C3	H8	110.620	C1	C4	H6	109.891
C1	C4	H9	110.616	C1	C4	H10	110.620
O2	C1	C3	121.563	O2	C1	C4	121.563
C3	C1	C4	116.873	H5	C3	H7	109.410
H5	C3	H8	109.415	H6	C4	H9	109.410
H6	C4	H10	109.415	H7	C3	H8	106.832
H9	C4	H10	106.832

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: BLYP/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	0.336
2	O	-0.372
3	C	-0.427
4	C	-0.427
5	H	0.156
6	H	0.156
7	H	0.145
8	H	0.145
9	H	0.145
10	H	0.145

<r²>	83.984
(<r²>)^1/2	9.164

All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: BLYP/6-31G

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)