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	hartrees
Energy at 0K	-192.587153
Energy at 298.15K	-192.593112
HF Energy	-191.975802
Nuclear repulsion energy	118.775728

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	3228	3068	5.21	68.91	0.68	0.81
2	A	3181	3024	0.00	8.38	0.75	0.86
3	A	3093	2940	5.51	227.42	0.01	0.01
4	A	1794	1705	102.90	7.77	0.70	0.83
5	A	1468	1395	1.99	24.64	0.75	0.85
6	A	1468	1395	20.79	25.80	0.71	0.83
7	A	1379	1310	12.97	1.65	0.63	0.77
8	A	1079	1026	0.04	2.97	0.42	0.59
9	A	879	836	0.00	1.22	0.75	0.86
10	A	811	771	1.32	13.21	0.13	0.23
11	A	378	359	0.63	0.45	0.58	0.73
12	A	51	49	0.00	0.03	0.75	0.86
13	B	3227	3067	7.00	56.66	0.75	0.86
14	B	3187	3029	14.40	107.28	0.75	0.86
15	B	3089	2936	2.82	0.02	0.75	0.86
16	B	1490	1416	20.02	0.31	0.75	0.86
17	B	1459	1387	0.27	0.69	0.75	0.86
18	B	1396	1327	77.67	1.52	0.75	0.86
19	B	1251	1189	51.22	1.93	0.75	0.86
20	B	1113	1057	2.16	0.00	0.75	0.86
21	B	898	853	4.17	2.51	0.75	0.86
22	B	531	505	15.09	2.21	0.75	0.86
23	B	488	464	0.17	0.84	0.75	0.86
24	B	156	148	0.06	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.186
O2	0.000	0.000	1.409
C3	0.000	1.288	-0.618
C4	0.000	-1.288	-0.618
H5	-0.002	2.151	0.061
H6	0.002	-2.151	0.061
H7	0.888	1.328	-1.270
H8	-0.885	1.326	-1.274
H9	-0.888	-1.328	-1.270
H10	0.885	-1.326	-1.274

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2223	1.5186	1.5186	2.1543	2.1543	2.1620	2.1623	2.1620	2.1623
O2	1.2223		2.4015	2.4015	2.5381	2.5381	3.1190	3.1208	3.1190	3.1208
C3	1.5186	2.4015		2.5756	1.0980	3.5048	1.1024	1.1024	2.8386	2.8368
C4	1.5186	2.4015	2.5756		3.5048	1.0980	2.8386	2.8368	1.1024	1.1024
H5	2.1543	2.5381	1.0980	3.5048		4.3012	1.8000	1.8001	3.8286	3.8286
H6	2.1543	2.5381	3.5048	1.0980	4.3012		3.8286	3.8286	1.8000	1.8001
H7	2.1620	3.1190	1.1024	2.8386	1.8000	3.8286		1.7737	3.1959	2.6546
H8	2.1623	3.1208	1.1024	2.8368	1.8001	3.8286	1.7737		2.6546	3.1893
H9	2.1620	3.1190	2.8386	1.1024	3.8286	1.8000	3.1959	2.6546		1.7737
H10	2.1623	3.1208	2.8368	1.1024	3.8286	1.8001	2.6546	3.1893	1.7737

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.794	C1	C3	H7	110.142
C1	C3	H8	110.165	C1	C4	H6	109.794
C1	C4	H9	110.142	C1	C4	H10	110.165
O2	C1	C3	122.000	O2	C1	C4	122.000
C3	C1	C4	116.000	H5	C3	H7	109.783
H5	C3	H8	109.796	H6	C4	H9	109.783
H6	C4	H10	109.796	H7	C3	H8	107.123
H9	C4	H10	107.123

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: MP2=FULL/cc-pVDZ

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/cc-pVDZ

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)