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	hartrees
Energy at 0K	-191.291214
Energy at 298.15K	-191.297330
HF Energy	-190.883638
Nuclear repulsion energy	117.701088

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	3027	7.11	60.40	0.68	0.81
2	A	3152	2989	0.00	6.22	0.75	0.86
3	A	3090	2929	3.71	158.86	0.01	0.02
4	A	1673	1586	24.14	2.19	0.75	0.86
5	A	1573	1491	0.00	39.57	0.75	0.86
6	A	1559	1478	32.64	38.90	0.75	0.86
7	A	1467	1391	19.88	1.84	0.71	0.83
8	A	1119	1061	0.10	6.51	0.63	0.77
9	A	967	917	0.00	4.31	0.75	0.86
10	A	753	714	1.06	13.12	0.17	0.29
11	A	383	363	0.45	0.24	0.49	0.65
12	A	115	109	0.00	0.06	0.75	0.86
13	B	3192	3026	10.73	47.07	0.75	0.86
14	B	3159	2995	16.51	90.39	0.75	0.86
15	B	3086	2925	1.75	0.13	0.75	0.86
16	B	1592	1509	24.10	0.51	0.75	0.86
17	B	1566	1485	0.70	1.01	0.75	0.86
18	B	1458	1382	39.07	6.30	0.75	0.86
19	B	1236	1172	90.13	0.04	0.75	0.86
20	B	1178	1116	3.67	0.11	0.75	0.86
21	B	916	868	11.10	4.29	0.75	0.86
22	B	513	487	11.61	2.26	0.75	0.86
23	B	508	482	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	0.188
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		1.2517	1.5315	1.5315	2.1509	2.1509	2.1675	2.1673	2.1675	2.1673
O2	1.2517		2.4445	2.4445	2.5604	2.5604	3.1524	3.1516	3.1524	3.1516
C3	1.5315	2.4445		2.5817	1.0922	3.5035	1.0958	1.0958	2.8372	2.8379
C4	1.5315	2.4445	2.5817		3.5035	1.0922	2.8372	2.8379	1.0958	1.0958
H5	2.1509	2.5604	1.0922	3.5035		4.2921	1.7904	1.7902	3.8203	3.8203
H6	2.1509	2.5604	3.5035	1.0922	4.2921		3.8203	3.8203	1.7904	1.7902
H7	2.1675	3.1524	1.0958	2.8372	1.7904	3.8203		1.7743	3.1908	2.6536
H8	2.1673	3.1516	1.0958	2.8379	1.7902	3.8203	1.7743		2.6536	3.1935
H9	2.1675	3.1524	2.8372	1.0958	3.8203	1.7904	3.1908	2.6536		1.7743
H10	2.1673	3.1516	2.8379	1.0958	3.8203	1.7902	2.6536	3.1935	1.7743

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	108.980	C1	C3	H7	110.068
C1	C3	H8	110.053	C1	C4	H6	108.980
C1	C4	H9	110.068	C1	C4	H10	110.053
O2	C1	C3	122.555	O2	C1	C4	122.555
C3	C1	C4	114.891	H5	C3	H7	109.820
H5	C3	H8	109.800	H6	C4	H9	109.820
H6	C4	H10	109.800	H7	C3	H8	108.111
H9	C4	H10	108.111

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: MP2=FULL/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=FULL/3-21G*

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)