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	hartrees
Energy at 0K	-193.094001
Energy at 298.15K	-193.099868
HF Energy	-192.826071
Nuclear repulsion energy	119.671697

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	3167	3167	5.30	62.60	0.55	0.71
2	A	3110	3110	0.06	10.67	0.74	0.85
3	A	3059	3059	6.96	318.21	0.00	0.01
4	A	1769	1769	169.42	12.42	0.54	0.71
5	A	1484	1484	27.59	11.72	0.61	0.76
6	A	1482	1482	4.12	8.62	0.72	0.84
7	A	1399	1399	16.61	1.18	0.71	0.83
8	A	1091	1091	0.01	1.93	0.16	0.27
9	A	895	895	0.01	0.21	0.68	0.81
10	A	795	795	1.71	16.67	0.10	0.18
11	A	380	380	1.50	0.58	0.68	0.81
12	A	22	22	0.00	0.18	0.75	0.86
13	B	3166	3166	10.62	48.85	0.75	0.86
14	B	3117	3117	15.33	90.25	0.75	0.86
15	B	3052	3052	0.99	1.65	0.75	0.86
16	B	1506	1506	18.93	0.02	0.75	0.86
17	B	1476	1476	0.44	0.86	0.75	0.86
18	B	1402	1402	56.91	0.00	0.75	0.86
19	B	1248	1248	63.47	5.07	0.75	0.86
20	B	1128	1128	2.11	0.17	0.75	0.86
21	B	898	898	7.70	1.56	0.75	0.86
22	B	533	533	14.57	1.25	0.75	0.86
23	B	489	489	0.65	0.31	0.75	0.86
24	B	135	135	0.10	0.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.183
O2	0.000	0.000	1.396
C3	0.000	1.283	-0.612
C4	0.000	-1.283	-0.612
H5	0.033	2.137	0.057
H6	-0.033	-2.137	0.057
H7	0.855	1.308	-1.287
H8	-0.896	1.336	-1.231
H9	-0.855	-1.308	-1.287
H10	0.896	-1.336	-1.231

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2130	1.5098	1.5098	2.1405	2.1405	2.1455	2.1417	2.1455	2.1417
O2	1.2130		2.3833	2.3833	2.5218	2.5218	3.1051	3.0804	3.1051	3.0804
C3	1.5098	2.3833		2.5668	1.0847	3.4850	1.0899	1.0902	2.8108	2.8365
C4	1.5098	2.3833	2.5668		3.4850	1.0847	2.8108	2.8365	1.0899	1.0902
H5	2.1405	2.5218	1.0847	3.4850		4.2736	1.7804	1.7786	3.8024	3.8026
H6	2.1405	2.5218	3.4850	1.0847	4.2736		3.8024	3.8026	1.7804	1.7786
H7	2.1455	3.1051	1.0899	2.8108	1.7804	3.8024		1.7523	3.1249	2.6442
H8	2.1417	3.0804	1.0902	2.8365	1.7786	3.8026	1.7523		2.6442	3.2166
H9	2.1455	3.1051	2.8108	1.0899	3.8024	1.7804	3.1249	2.6442		1.7523
H10	2.1417	3.0804	2.8365	1.0902	3.8026	1.7786	2.6442	3.2166	1.7523

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.106	C1	C3	H7	110.188
C1	C3	H8	109.866	C1	C4	H6	110.106
C1	C4	H9	110.188	C1	C4	H10	109.866
O2	C1	C3	121.782	O2	C1	C4	121.782
C3	C1	C4	116.436	H5	C3	H7	109.918
H5	C3	H8	109.730	H6	C4	H9	109.918
H6	C4	H10	109.730	H7	C3	H8	106.981
H9	C4	H10	106.981

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: B2PLYP=FULL/daug-cc-pVTZ

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/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)