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	hartrees
Energy at 0K	-191.284469
Energy at 298.15K	-191.290583
HF Energy	-190.883599
Nuclear repulsion energy	117.683047

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	3193	3037	7.17	60.49	0.68	0.81
2	A	3152	2998	0.00	6.22	0.75	0.86
3	A	3090	2939	3.73	158.92	0.01	0.02
4	A	1672	1591	24.11	2.21	0.75	0.86
5	A	1573	1496	0.00	39.59	0.75	0.86
6	A	1559	1483	32.69	38.90	0.75	0.86
7	A	1467	1395	19.82	1.83	0.71	0.83
8	A	1119	1064	0.10	6.52	0.63	0.77
9	A	967	920	0.00	4.31	0.75	0.86
10	A	752	716	1.05	13.16	0.17	0.29
11	A	383	364	0.45	0.24	0.49	0.65
12	A	114	109	0.00	0.06	0.75	0.86
13	B	3192	3036	10.80	47.12	0.75	0.86
14	B	3159	3005	16.63	90.45	0.75	0.86
15	B	3085	2935	1.77	0.13	0.75	0.86
16	B	1592	1514	24.04	0.50	0.75	0.86
17	B	1566	1490	0.69	1.01	0.75	0.86
18	B	1458	1387	38.91	6.30	0.75	0.86
19	B	1236	1176	90.10	0.04	0.75	0.86
20	B	1178	1120	3.65	0.11	0.75	0.86
21	B	915	871	11.15	4.31	0.75	0.86
22	B	513	488	11.62	2.26	0.75	0.86
23	B	508	483	0.00	1.19	0.75	0.86
24	B	168	160	0.27	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.189
O2	0.000	0.000	1.440
C3	0.000	1.291	-0.636
C4	0.000	-1.291	-0.636
H5	0.001	2.146	0.044
H6	-0.001	-2.146	0.044
H7	0.887	1.326	-1.279
H8	-0.888	1.327	-1.277
H9	-0.887	-1.326	-1.279
H10	0.888	-1.327	-1.277

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2518	1.5318	1.5318	2.1513	2.1513	2.1678	2.1677	2.1678	2.1677
O2	1.2518		2.4449	2.4449	2.5608	2.5608	3.1529	3.1521	3.1529	3.1521
C3	1.5318	2.4449		2.5822	1.0924	3.5040	1.0960	1.0960	2.8376	2.8383
C4	1.5318	2.4449	2.5822		3.5040	1.0924	2.8376	2.8383	1.0960	1.0960
H5	2.1513	2.5608	1.0924	3.5040		4.2928	1.7907	1.7905	3.8208	3.8208
H6	2.1513	2.5608	3.5040	1.0924	4.2928		3.8208	3.8208	1.7907	1.7905
H7	2.1678	3.1529	1.0960	2.8376	1.7907	3.8208		1.7746	3.1911	2.6538
H8	2.1677	3.1521	1.0960	2.8383	1.7905	3.8208	1.7746		2.6538	3.1938
H9	2.1678	3.1529	2.8376	1.0960	3.8208	1.7907	3.1911	2.6538		1.7746
H10	2.1677	3.1521	2.8383	1.0960	3.8208	1.7905	2.6538	3.1938	1.7746

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	108.977	C1	C3	H7	110.062
C1	C3	H8	110.047	C1	C4	H6	108.977
C1	C4	H9	110.062	C1	C4	H10	110.047
O2	C1	C3	122.559	O2	C1	C4	122.559
C3	C1	C4	114.883	H5	C3	H7	109.825
H5	C3	H8	109.804	H6	C4	H9	109.825
H6	C4	H10	109.804	H7	C3	H8	108.116
H9	C4	H10	108.116

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: MP2/3-21G*

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: MP2/3-21G*

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)