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	hartrees
Energy at 0K	-193.004061
Energy at 298.15K	-193.010035
HF Energy	-192.767410
Nuclear repulsion energy	119.424052

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	3193	6.57	63.16	0.63	0.77
2	A	3138	3138	0.00	8.55	0.75	0.86
3	A	3075	3075	5.04	194.81	0.01	0.02
4	A	1807	1807	134.79	6.35	0.46	0.63
5	A	1489	1489	22.44	26.44	0.72	0.84
6	A	1488	1488	0.06	24.71	0.75	0.86
7	A	1398	1398	13.68	2.32	0.63	0.77
8	A	1092	1092	0.01	3.78	0.52	0.68
9	A	893	893	0.00	1.95	0.75	0.86
10	A	795	795	1.16	12.52	0.14	0.24
11	A	376	376	1.16	0.33	0.57	0.73
12	A	67	67	0.00	0.04	0.75	0.86
13	B	3192	3192	8.91	50.75	0.75	0.86
14	B	3144	3144	15.20	95.16	0.75	0.86
15	B	3069	3069	1.24	0.28	0.75	0.86
16	B	1511	1511	16.30	0.21	0.75	0.86
17	B	1480	1480	0.13	1.14	0.75	0.86
18	B	1402	1402	55.01	2.97	0.75	0.86
19	B	1247	1247	68.43	0.95	0.75	0.86
20	B	1127	1127	3.36	0.05	0.75	0.86
21	B	896	896	6.41	3.05	0.75	0.86
22	B	528	528	14.89	1.55	0.75	0.86
23	B	493	493	0.45	0.74	0.75	0.86
24	B	150	150	0.01	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	1.399
C3	0.000	1.285	-0.615
C4	0.000	-1.285	-0.615
H5	0.001	2.141	0.056
H6	-0.001	-2.141	0.056
H7	0.878	1.324	-1.265
H8	-0.878	1.325	-1.264
H9	-0.878	-1.324	-1.265
H10	0.878	-1.325	-1.264

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2108	1.5156	1.5156	2.1455	2.1455	2.1532	2.1533	2.1532	2.1533
O2	1.2108		2.3893	2.3893	2.5279	2.5279	3.1019	3.1017	3.1019	3.1017
C3	1.5156	2.3893		2.5702	1.0879	3.4916	1.0929	1.0929	2.8288	2.8293
C4	1.5156	2.3893	2.5702		3.4916	1.0879	2.8288	2.8293	1.0929	1.0929
H5	2.1455	2.5279	1.0879	3.4916		4.2828	1.7837	1.7838	3.8115	3.8116
H6	2.1455	2.5279	3.4916	1.0879	4.2828		3.8115	3.8116	1.7837	1.7838
H7	2.1532	3.1019	1.0929	2.8288	1.7837	3.8115		1.7562	3.1778	2.6492
H8	2.1533	3.1017	1.0929	2.8293	1.7838	3.8116	1.7562		2.6492	3.1792
H9	2.1532	3.1019	2.8288	1.0929	3.8115	1.7837	3.1778	2.6492		1.7562
H10	2.1533	3.1017	2.8293	1.0929	3.8116	1.7838	2.6492	3.1792	1.7562

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.903	C1	C3	H7	110.220
C1	C3	H8	110.229	C1	C4	H6	109.903
C1	C4	H9	110.220	C1	C4	H10	110.229
O2	C1	C3	122.015	O2	C1	C4	122.015
C3	C1	C4	115.969	H5	C3	H7	109.751
H5	C3	H8	109.762	H6	C4	H9	109.751
H6	C4	H10	109.762	H7	C3	H8	106.930
H9	C4	H10	106.930

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: B2PLYP=FULL/6-31G(2df,p)

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: B2PLYP=FULL/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)