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	hartrees
Energy at 0K	-192.631449
Energy at 298.15K	-192.637419
HF Energy	-191.987804
Nuclear repulsion energy	118.719756

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	3202	3202	4.64	58.63	0.61	0.76
2	A	3146	3146	0.00	9.21	0.75	0.86
3	A	3067	3067	7.07	320.82	0.00	0.00
4	A	1741	1741	126.80	14.31	0.53	0.69
5	A	1461	1461	29.28	13.72	0.59	0.74
6	A	1459	1459	0.02	8.30	0.75	0.86
7	A	1370	1370	12.65	0.71	0.71	0.83
8	A	1072	1072	0.02	2.11	0.16	0.28
9	A	873	873	0.00	0.27	0.75	0.86
10	A	808	808	1.44	17.93	0.09	0.16
11	A	378	378	1.20	0.56	0.73	0.85
12	A	61	61	0.00	0.16	0.75	0.86
13	B	3201	3201	9.81	46.15	0.75	0.86
14	B	3153	3153	14.59	88.26	0.75	0.86
15	B	3062	3062	1.49	0.79	0.75	0.86
16	B	1483	1483	18.72	0.01	0.75	0.86
17	B	1453	1453	0.12	0.68	0.75	0.86
18	B	1385	1385	71.86	0.12	0.75	0.86
19	B	1250	1250	42.27	4.61	0.75	0.86
20	B	1100	1100	1.18	0.12	0.75	0.86
21	B	895	895	4.06	1.36	0.75	0.86
22	B	529	529	14.44	1.30	0.75	0.86
23	B	487	487	0.52	0.33	0.75	0.86
24	B	151	151	0.12	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.182
O2	0.000	0.000	1.411
C3	0.000	1.289	-0.617
C4	0.000	-1.289	-0.617
H5	-0.000	2.151	0.059
H6	0.000	-2.151	0.059
H7	0.885	1.324	-1.271
H8	-0.886	1.324	-1.271
H9	-0.885	-1.324	-1.271
H10	0.886	-1.324	-1.271

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2291	1.5166	1.5166	2.1547	2.1547	2.1560	2.1556	2.1560	2.1556
O2	1.2291		2.4030	2.4030	2.5406	2.5406	3.1194	3.1188	3.1194	3.1188
C3	1.5166	2.4030		2.5782	1.0957	3.5061	1.1011	1.1012	2.8358	2.8356
C4	1.5166	2.4030	2.5782		3.5061	1.0957	2.8358	2.8356	1.1011	1.1012
H5	2.1547	2.5406	1.0957	3.5061		4.3024	1.7992	1.7988	3.8253	3.8251
H6	2.1547	2.5406	3.5061	1.0957	4.3024		3.8253	3.8251	1.7992	1.7988
H7	2.1560	3.1194	1.1011	2.8358	1.7992	3.8253		1.7710	3.1860	2.6487
H8	2.1556	3.1188	1.1012	2.8356	1.7988	3.8251	1.7710		2.6487	3.1863
H9	2.1560	3.1194	2.8358	1.1011	3.8253	1.7992	3.1860	2.6487		1.7710
H10	2.1556	3.1188	2.8356	1.1012	3.8251	1.7988	2.6487	3.1863	1.7710

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.100	C1	C3	H7	109.887
C1	C3	H8	109.850	C1	C4	H6	110.100
C1	C4	H9	109.887	C1	C4	H10	109.850
O2	C1	C3	121.787	O2	C1	C4	121.787
C3	C1	C4	116.425	H5	C3	H7	109.968
H5	C3	H8	109.930	H6	C4	H9	109.968
H6	C4	H10	109.930	H7	C3	H8	107.057
H9	C4	H10	107.057

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: MP2=FULL/daug-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/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)