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	hartrees
Energy at 0K	-192.972750
Energy at 298.15K	-192.978631
HF Energy	-192.765997
Nuclear repulsion energy	119.132316

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	3202	3045	6.01	68.74	0.62	0.76
2	A	3143	2989	0.31	12.51	0.72	0.84
3	A	3080	2929	7.87	261.70	0.01	0.02
4	A	1775	1688	170.06	11.66	0.61	0.75
5	A	1497	1424	26.40	18.84	0.67	0.81
6	A	1492	1419	5.29	15.51	0.74	0.85
7	A	1414	1345	17.59	1.83	0.48	0.65
8	A	1097	1044	0.02	3.23	0.43	0.60
9	A	900	856	0.04	1.34	0.73	0.84
10	A	799	760	1.23	15.47	0.14	0.24
11	A	382	363	1.26	0.53	0.67	0.81
12	A	32	30	0.01	0.26	0.74	0.85
13	B	3202	3045	9.95	54.08	0.75	0.86
14	B	3150	2995	18.53	99.99	0.75	0.86
15	B	3074	2923	2.47	1.55	0.75	0.86
16	B	1514	1439	24.08	0.14	0.75	0.86
17	B	1488	1416	1.01	1.10	0.75	0.86
18	B	1417	1348	59.86	0.82	0.75	0.86
19	B	1258	1196	65.68	4.06	0.75	0.86
20	B	1131	1076	1.61	0.03	0.75	0.86
21	B	907	863	5.96	3.50	0.75	0.86
22	B	534	508	14.10	1.45	0.75	0.86
23	B	489	465	0.73	0.67	0.75	0.86
24	B	126	120	0.04	0.02	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.180
O2	0.000	0.000	1.403
C3	0.000	1.289	-0.615
C4	0.000	-1.289	-0.615
H5	0.073	2.140	0.059
H6	-0.073	-2.140	0.059
H7	0.832	1.302	-1.323
H8	-0.920	1.364	-1.200
H9	-0.832	-1.302	-1.323
H10	0.920	-1.364	-1.200

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2232	1.5143	1.5143	2.1450	2.1450	2.1552	2.1475	2.1552	2.1475
O2	1.2232		2.3942	2.3942	2.5282	2.5282	3.1331	3.0796	3.1331	3.0796
C3	1.5143	2.3942		2.5787	1.0880	3.4961	1.0929	1.0935	2.8123	2.8688
C4	1.5143	2.3942	2.5787		3.4961	1.0880	2.8123	2.8688	1.0929	1.0935
H5	2.1450	2.5282	1.0880	3.4961		4.2833	1.7860	1.7821	3.8182	3.8191
H6	2.1450	2.5282	3.4961	1.0880	4.2833		3.8182	3.8191	1.7860	1.7821
H7	2.1552	3.1331	1.0929	2.8123	1.7860	3.8182		1.7580	3.0905	2.6701
H8	2.1475	3.0796	1.0935	2.8688	1.7821	3.8191	1.7580		2.6701	3.2908
H9	2.1552	3.1331	2.8123	1.0929	3.8182	1.7860	3.0905	2.6701		1.7580
H10	2.1475	3.0796	2.8688	1.0935	3.8191	1.7821	2.6701	3.2908	1.7580

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.949	C1	C3	H7	110.463
C1	C3	H8	109.821	C1	C4	H6	109.949
C1	C4	H9	110.463	C1	C4	H10	109.821
O2	C1	C3	121.632	O2	C1	C4	121.632
C3	C1	C4	116.735	H5	C3	H7	109.957
H5	C3	H8	109.563	H6	C4	H9	109.957
H6	C4	H10	109.563	H7	C3	H8	107.039
H9	C4	H10	107.039

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: B2PLYP=FULL/6-31+G**

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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All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: B2PLYP=FULL/6-31+G**

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)