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	hartrees
Energy at 0K	-192.860807
Energy at 298.15K	-192.866808
HF Energy	-192.036283
Nuclear repulsion energy	120.006889

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	3199	3044	2.88	56.68	0.61	0.76
2	A	3150	2997	0.94	17.71	0.67	0.81
3	A	3086	2936	4.73	311.06	0.00	0.01
4	A	1772	1686	132.98	13.46	0.51	0.68
5	A	1497	1425	10.41	9.48	0.63	0.78
6	A	1490	1417	20.23	10.33	0.66	0.79
7	A	1398	1330	15.76	0.82	0.72	0.84
8	A	1092	1039	0.02	2.16	0.13	0.23
9	A	896	852	0.08	0.87	0.14	0.24
10	A	813	774	1.81	15.11	0.09	0.16
11	A	379	361	1.33	0.51	0.74	0.85
12	A	87	83	0.01	0.17	0.74	0.85
13	B	3198	3043	7.13	42.79	0.75	0.86
14	B	3155	3002	8.91	74.97	0.75	0.86
15	B	3081	2932	0.60	1.01	0.75	0.86
16	B	1518	1444	19.00	0.08	0.75	0.86
17	B	1487	1415	0.41	1.09	0.75	0.86
18	B	1405	1337	70.31	0.06	0.75	0.86
19	B	1261	1200	50.79	4.17	0.75	0.86
20	B	1124	1069	2.17	0.20	0.75	0.86
21	B	913	869	5.56	1.25	0.75	0.86
22	B	530	504	14.41	1.19	0.75	0.86
23	B	487	463	0.68	0.30	0.75	0.86
24	B	126	120	0.15	0.02	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.181
O2	0.000	0.000	1.396
C3	0.000	1.275	-0.612
C4	0.000	-1.275	-0.612
H5	0.166	2.122	0.042
H6	-0.166	-2.122	0.042
H7	0.761	1.241	-1.389
H8	-0.963	1.383	-1.109
H9	-0.761	-1.241	-1.389
H10	0.963	-1.383	-1.109

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2150	1.5016	1.5016	2.1334	2.1334	2.1414	2.1225	2.1414	2.1225
O2	1.2150		2.3790	2.3790	2.5232	2.5232	3.1428	3.0196	3.1428	3.0196
C3	1.5016	2.3790		2.5492	1.0836	3.4633	1.0877	1.0890	2.7408	2.8696
C4	1.5016	2.3790	2.5492		3.4633	1.0836	2.7408	2.8696	1.0877	1.0890
H5	2.1334	2.5232	1.0836	3.4633		4.2576	1.7825	1.7738	3.7709	3.7743
H6	2.1334	2.5232	3.4633	1.0836	4.2576		3.7709	3.7743	1.7825	1.7738
H7	2.1414	3.1428	1.0877	2.7408	1.7825	3.7709		1.7521	2.9121	2.6464
H8	2.1225	3.0196	1.0890	2.8696	1.7738	3.7743	1.7521		2.6464	3.3696
H9	2.1414	3.1428	2.7408	1.0877	3.7709	1.7825	2.9121	2.6464		1.7521
H10	2.1225	3.0196	2.8696	1.0890	3.7743	1.7738	2.6464	3.3696	1.7521

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.178	C1	C3	H7	110.573
C1	C3	H8	108.991	C1	C4	H6	110.178
C1	C4	H9	110.573	C1	C4	H10	108.991
O2	C1	C3	121.914	O2	C1	C4	121.914
C3	C1	C4	116.173	H5	C3	H7	110.359
H5	C3	H8	109.466	H6	C4	H9	110.359
H6	C4	H10	109.466	H7	C3	H8	107.209
H9	C4	H10	107.209

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: MP2=FULL/aug-cc-pVTZ

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: MP2=FULL/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)