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	hartrees
Energy at 0K	-36.490810
Energy at 298.15K	-36.496711
HF Energy	-36.490810
Nuclear repulsion energy	66.052040

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	3129	3049	15.37	72.27	0.62	0.76
2	A	3064	2986	0.00	11.46	0.75	0.86
3	A	2997	2920	12.80	278.30	0.01	0.02
4	A	1671	1628	123.76	5.96	0.60	0.75
5	A	1489	1451	49.78	29.71	0.68	0.81
6	A	1488	1450	0.02	26.68	0.75	0.86
7	A	1420	1383	21.44	1.87	0.75	0.86
8	A	1092	1064	0.23	6.00	0.62	0.76
9	A	917	894	0.00	3.26	0.75	0.86
10	A	780	760	0.41	17.60	0.14	0.25
11	A	372	363	1.48	0.73	0.46	0.63
12	A	32	31	0.00	0.17	0.75	0.86
13	B	3127	3047	20.81	59.84	0.75	0.86
14	B	3072	2994	44.79	112.20	0.75	0.86
15	B	2990	2913	5.37	1.21	0.75	0.86
16	B	1508	1470	30.95	0.25	0.75	0.86
17	B	1485	1447	1.27	2.21	0.75	0.86
18	B	1414	1378	58.70	4.02	0.75	0.86
19	B	1255	1223	82.19	0.80	0.75	0.86
20	B	1130	1101	2.71	0.01	0.75	0.86
21	B	915	891	4.09	4.41	0.75	0.86
22	B	519	505	15.33	2.88	0.75	0.86
23	B	486	473	0.17	1.52	0.75	0.86
24	B	138	135	0.03	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.171
O2	0.000	0.000	1.428
C3	0.000	1.310	-0.624
C4	0.000	-1.310	-0.624
H5	0.000	2.160	0.064
H6	-0.000	-2.160	0.064
H7	0.884	1.364	-1.275
H8	-0.884	1.364	-1.274
H9	-0.884	-1.364	-1.275
H10	0.884	-1.364	-1.274

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2572	1.5319	1.5319	2.1624	2.1624	2.1752	2.1751	2.1752	2.1751
O2	1.2572		2.4342	2.4342	2.5548	2.5548	3.1540	3.1537	3.1540	3.1537
C3	1.5319	2.4342		2.6193	1.0930	3.5367	1.0992	1.0992	2.8900	2.8904
C4	1.5319	2.4342	2.6193		3.5367	1.0930	2.8900	2.8904	1.0992	1.0992
H5	2.1624	2.5548	1.0930	3.5367		4.3194	1.7903	1.7903	3.8713	3.8714
H6	2.1624	2.5548	3.5367	1.0930	4.3194		3.8713	3.8714	1.7903	1.7903
H7	2.1752	3.1540	1.0992	2.8900	1.7903	3.8713		1.7682	3.2501	2.7277
H8	2.1751	3.1537	1.0992	2.8904	1.7903	3.8714	1.7682		2.7277	3.2513
H9	2.1752	3.1540	2.8900	1.0992	3.8713	1.7903	3.2501	2.7277		1.7682
H10	2.1751	3.1537	2.8904	1.0992	3.8714	1.7903	2.7277	3.2513	1.7682

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.805	C1	C3	H7	110.448
C1	C3	H8	110.445	C1	C4	H6	109.805
C1	C4	H9	110.448	C1	C4	H10	110.445
O2	C1	C3	121.246	O2	C1	C4	121.246
C3	C1	C4	117.508	H5	C3	H7	109.508
H5	C3	H8	109.505	H6	C4	H9	109.508
H6	C4	H10	109.505	H7	C3	H8	107.084
H9	C4	H10	107.084

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: B3LYP/CEP-121G

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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Number	Element	Mulliken
1	C	0.168
2	O	-0.158
3	C	-0.521
4	C	-0.521
5	H	0.187
6	H	0.187
7	H	0.165
8	H	0.165
9	H	0.165
10	H	0.165

<r²>	71.798
(<r²>)^1/2	8.473

All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)