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	hartrees
Energy at 0K	-192.627659
Energy at 298.15K	-192.633533
HF Energy	-191.986719
Nuclear repulsion energy	118.690600

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	3205	3106	4.49	58.29	0.62	0.76
2	A	3150	3053	0.00	9.19	0.75	0.86
3	A	3070	2976	7.01	315.51	0.00	0.01
4	A	1736	1683	126.00	14.29	0.56	0.72
5	A	1459	1415	28.98	13.62	0.60	0.75
6	A	1456	1411	0.01	8.55	0.75	0.86
7	A	1370	1328	12.85	0.81	0.69	0.82
8	A	1073	1040	0.03	2.16	0.15	0.26
9	A	874	847	0.00	0.23	0.75	0.86
10	A	809	784	1.36	17.46	0.09	0.16
11	A	377	366	1.28	0.61	0.72	0.84
12	A	20	19	0.00	0.16	0.75	0.86
13	B	3204	3105	9.60	45.82	0.75	0.86
14	B	3156	3059	14.50	87.78	0.75	0.86
15	B	3066	2972	1.43	0.75	0.75	0.86
16	B	1482	1437	18.54	0.01	0.75	0.86
17	B	1451	1406	0.10	0.68	0.75	0.86
18	B	1387	1344	71.87	0.12	0.75	0.86
19	B	1250	1211	42.09	4.35	0.75	0.86
20	B	1098	1064	1.22	0.14	0.75	0.86
21	B	895	867	4.08	1.36	0.75	0.86
22	B	529	512	14.80	1.28	0.75	0.86
23	B	481	467	0.54	0.34	0.75	0.86
24	B	147	142	0.13	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.180
O2	0.000	0.000	1.410
C3	0.000	1.290	-0.617
C4	0.000	-1.290	-0.617
H5	-0.002	2.151	0.062
H6	0.002	-2.151	0.062
H7	0.887	1.328	-1.269
H8	-0.885	1.326	-1.272
H9	-0.887	-1.328	-1.269
H10	0.885	-1.326	-1.272

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2299	1.5164	1.5164	2.1539	2.1539	2.1564	2.1565	2.1564	2.1565
O2	1.2299		2.4026	2.4026	2.5379	2.5379	3.1187	3.1200	3.1187	3.1200
C3	1.5164	2.4026		2.5803	1.0964	3.5073	1.1016	1.1016	2.8405	2.8389
C4	1.5164	2.4026	2.5803		3.5073	1.0964	2.8405	2.8389	1.1016	1.1016
H5	2.1539	2.5379	1.0964	3.5073		4.3014	1.7998	1.7998	3.8286	3.8286
H6	2.1539	2.5379	3.5073	1.0964	4.3014		3.8286	3.8286	1.7998	1.7998
H7	2.1564	3.1187	1.1016	2.8405	1.7998	3.8286		1.7723	3.1948	2.6548
H8	2.1565	3.1200	1.1016	2.8389	1.7998	3.8286	1.7723		2.6548	3.1893
H9	2.1564	3.1187	2.8405	1.1016	3.8286	1.7998	3.1948	2.6548		1.7723
H10	2.1565	3.1200	2.8389	1.1016	3.8286	1.7998	2.6548	3.1893	1.7723

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.010	C1	C3	H7	109.897
C1	C3	H8	109.906	C1	C4	H6	110.010
C1	C4	H9	109.897	C1	C4	H10	109.906
O2	C1	C3	121.701	O2	C1	C4	121.701
C3	C1	C4	116.598	H5	C3	H7	109.937
H5	C3	H8	109.934	H6	C4	H9	109.937
H6	C4	H10	109.934	H7	C3	H8	107.112
H9	C4	H10	107.112

All results from a given calculation for CH₃COCH₃ (Acetone)

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

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)