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	hartrees
Energy at 0K	-192.711019
Energy at 298.15K	-192.717053
HF Energy	-191.983534
Nuclear repulsion energy	119.721119

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	3245	3050	2.72	56.97	0.68	0.81
2	A	3202	3009	0.00	7.00	0.75	0.86
3	A	3119	2931	2.63	181.31	0.01	0.01
4	A	1806	1698	103.00	6.30	0.47	0.64
5	A	1507	1416	0.00	23.42	0.75	0.86
6	A	1505	1415	23.79	26.23	0.72	0.84
7	A	1407	1322	15.19	1.43	0.72	0.84
8	A	1098	1032	0.29	3.68	0.50	0.67
9	A	902	848	0.00	1.78	0.75	0.86
10	A	815	766	1.10	11.82	0.13	0.23
11	A	379	356	1.06	0.27	0.65	0.79
12	A	77	73	0.00	0.04	0.75	0.86
13	B	3244	3049	4.98	45.27	0.75	0.86
14	B	3207	3015	7.17	87.35	0.75	0.86
15	B	3114	2927	0.50	0.00	0.75	0.86
16	B	1531	1439	18.59	0.20	0.75	0.86
17	B	1499	1408	0.11	0.87	0.75	0.86
18	B	1416	1331	69.98	2.28	0.75	0.86
19	B	1265	1189	56.57	1.02	0.75	0.86
20	B	1129	1061	3.74	0.08	0.75	0.86
21	B	911	856	4.02	2.87	0.75	0.86
22	B	529	497	14.82	1.51	0.75	0.86
23	B	499	469	0.29	0.69	0.75	0.86
24	B	157	148	0.01	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.188
O2	0.000	0.000	1.401
C3	0.000	1.276	-0.616
C4	0.000	-1.276	-0.616
H5	-0.001	2.134	0.050
H6	0.001	-2.134	0.050
H7	0.878	1.312	-1.261
H8	-0.877	1.311	-1.263
H9	-0.878	-1.312	-1.261
H10	0.877	-1.311	-1.263

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2130	1.5085	1.5085	2.1387	2.1387	2.1430	2.1431	2.1430	2.1431
O2	1.2130		2.3869	2.3869	2.5259	2.5259	3.0952	3.0960	3.0952	3.0960
C3	1.5085	2.3869		2.5529	1.0860	3.4751	1.0901	1.0901	2.8083	2.8076
C4	1.5085	2.3869	2.5529		3.4751	1.0860	2.8083	2.8076	1.0901	1.0901
H5	2.1387	2.5259	1.0860	3.4751		4.2685	1.7800	1.7801	3.7901	3.7901
H6	2.1387	2.5259	3.4751	1.0860	4.2685		3.7901	3.7901	1.7800	1.7801
H7	2.1430	3.0952	1.0901	2.8083	1.7800	3.7901		1.7543	3.1569	2.6229
H8	2.1431	3.0960	1.0901	2.8076	1.7801	3.7901	1.7543		2.6229	3.1541
H9	2.1430	3.0952	2.8083	1.0901	3.7901	1.7800	3.1569	2.6229		1.7543
H10	2.1431	3.0960	2.8076	1.0901	3.7901	1.7801	2.6229	3.1541	1.7543

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.971	C1	C3	H7	110.063
C1	C3	H8	110.075	C1	C4	H6	109.971
C1	C4	H9	110.063	C1	C4	H10	110.075
O2	C1	C3	122.203	O2	C1	C4	122.203
C3	C1	C4	115.593	H5	C3	H7	109.767
H5	C3	H8	109.774	H6	C4	H9	109.767
H6	C4	H10	109.774	H7	C3	H8	107.146
H9	C4	H10	107.146

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: MP2=FULL/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)