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	hartrees
Energy at 0K	-192.941096
Energy at 298.15K	-192.947037
HF Energy	-192.749097
Nuclear repulsion energy	119.089550

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	3038	7.97	67.94	0.61	0.75
2	A	3143	2981	0.00	9.43	0.75	0.86
3	A	3085	2926	6.65	194.39	0.01	0.03
4	A	1808	1715	128.50	5.56	0.50	0.67
5	A	1519	1441	24.50	31.79	0.73	0.84
6	A	1516	1438	0.00	31.28	0.75	0.86
7	A	1432	1358	13.44	2.47	0.70	0.82
8	A	1108	1051	0.00	4.81	0.58	0.74
9	A	912	865	0.00	3.92	0.75	0.86
10	A	799	758	0.80	11.88	0.16	0.28
11	A	380	361	1.08	0.36	0.52	0.68
12	A	55	52	0.00	0.06	0.75	0.86
13	B	3202	3037	10.06	54.59	0.75	0.86
14	B	3150	2987	21.14	103.61	0.75	0.86
15	B	3079	2920	1.56	0.40	0.75	0.86
16	B	1537	1457	19.94	0.38	0.75	0.86
17	B	1513	1434	0.33	1.44	0.75	0.86
18	B	1435	1361	56.24	4.82	0.75	0.86
19	B	1267	1201	71.41	0.44	0.75	0.86
20	B	1146	1087	3.53	0.02	0.75	0.86
21	B	912	865	5.42	3.96	0.75	0.86
22	B	534	507	15.23	1.83	0.75	0.86
23	B	490	464	0.46	1.17	0.75	0.86
24	B	139	132	0.05	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.183
O2	0.000	0.000	1.402
C3	0.000	1.289	-0.615
C4	0.000	-1.289	-0.615
H5	-0.001	2.142	0.064
H6	0.001	-2.142	0.064
H7	0.880	1.337	-1.265
H8	-0.880	1.336	-1.265
H9	-0.880	-1.337	-1.265
H10	0.880	-1.336	-1.265

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2196	1.5166	1.5166	2.1449	2.1449	2.1580	2.1580	2.1580	2.1580
O2	1.2196		2.3947	2.3947	2.5256	2.5256	3.1105	3.1108	3.1105	3.1108
C3	1.5166	2.3947		2.5790	1.0897	3.4977	1.0949	1.0949	2.8449	2.8445
C4	1.5166	2.3947	2.5790		3.4977	1.0897	2.8449	2.8445	1.0949	1.0949
H5	2.1449	2.5256	1.0897	3.4977		4.2832	1.7856	1.7856	3.8259	3.8259
H6	2.1449	2.5256	3.4977	1.0897	4.2832		3.8259	3.8259	1.7856	1.7856
H7	2.1580	3.1105	1.0949	2.8449	1.7856	3.8259		1.7602	3.2012	2.6730
H8	2.1580	3.1108	1.0949	2.8445	1.7856	3.8259	1.7602		2.6730	3.1998
H9	2.1580	3.1105	2.8449	1.0949	3.8259	1.7856	3.2012	2.6730		1.7602
H10	2.1580	3.1108	2.8445	1.0949	3.8259	1.7856	2.6730	3.1998	1.7602

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.683	C1	C3	H7	110.414
C1	C3	H8	110.411	C1	C4	H6	109.683
C1	C4	H9	110.414	C1	C4	H10	110.411
O2	C1	C3	121.759	O2	C1	C4	121.759
C3	C1	C4	116.482	H5	C3	H7	109.649
H5	C3	H8	109.644	H6	C4	H9	109.649
H6	C4	H10	109.644	H7	C3	H8	106.999
H9	C4	H10	106.999

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: B2PLYP=FULL/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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All results from a given calculation for CH3COCH3 (Acetone)

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

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)