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	hartrees
Energy at 0K	-193.141247
Energy at 298.15K	-193.147165
HF Energy	-193.141247
Nuclear repulsion energy	119.894273

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	3184	3184	3.54	64.71	0.58	0.73
2	A	3128	3128	0.00	8.89	0.75	0.86
3	A	3070	3070	4.22	281.35	0.00	0.01
4	A	1854	1854	204.98	10.57	0.60	0.75
5	A	1474	1474	27.10	13.69	0.66	0.80
6	A	1468	1468	0.00	11.89	0.75	0.86
7	A	1389	1389	16.10	1.34	0.75	0.85
8	A	1086	1086	0.00	2.59	0.38	0.55
9	A	887	887	0.00	0.81	0.75	0.86
10	A	807	807	1.27	14.13	0.12	0.21
11	A	383	383	1.49	0.45	0.59	0.74
12	A	31	31	0.00	0.09	0.75	0.86
13	B	3183	3183	8.26	47.87	0.75	0.86
14	B	3135	3135	10.99	86.31	0.75	0.86
15	B	3064	3064	0.37	0.43	0.75	0.86
16	B	1492	1492	19.99	0.02	0.75	0.86
17	B	1463	1463	0.18	1.08	0.75	0.86
18	B	1399	1399	70.40	0.22	0.75	0.86
19	B	1252	1252	61.12	1.96	0.75	0.86
20	B	1125	1125	2.63	0.07	0.75	0.86
21	B	898	898	5.26	1.94	0.75	0.86
22	B	542	542	16.42	1.81	0.75	0.86
23	B	493	493	0.63	0.66	0.75	0.86
24	B	145	145	0.06	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.186
O2	0.000	0.000	1.390
C3	0.000	1.283	-0.610
C4	0.000	-1.283	-0.610
H5	0.001	2.137	0.060
H6	-0.001	-2.137	0.060
H7	0.876	1.317	-1.260
H8	-0.878	1.318	-1.257
H9	-0.876	-1.317	-1.260
H10	0.878	-1.318	-1.257

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2037	1.5103	1.5103	2.1409	2.1409	2.1431	2.1429	2.1431	2.1429
O2	1.2037		2.3766	2.3766	2.5173	2.5173	3.0859	3.0848	3.0859	3.0848
C3	1.5103	2.3766		2.5659	1.0859	3.4852	1.0912	1.0912	2.8192	2.8203
C4	1.5103	2.3766	2.5659		3.4852	1.0859	2.8192	2.8203	1.0912	1.0912
H5	2.1409	2.5173	1.0859	3.4852		4.2743	1.7833	1.7832	3.8001	3.8001
H6	2.1409	2.5173	3.4852	1.0859	4.2743		3.8001	3.8001	1.7833	1.7832
H7	2.1431	3.0859	1.0912	2.8192	1.7833	3.8001		1.7546	3.1635	2.6347
H8	2.1429	3.0848	1.0912	2.8203	1.7832	3.8001	1.7546		2.6347	3.1675
H9	2.1431	3.0859	2.8192	1.0912	3.8001	1.7833	3.1635	2.6347		1.7546
H10	2.1429	3.0848	2.8203	1.0912	3.8001	1.7832	2.6347	3.1675	1.7546

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	110.027	C1	C3	H7	109.889
C1	C3	H8	109.873	C1	C4	H6	110.027
C1	C4	H9	109.889	C1	C4	H10	109.873
O2	C1	C3	121.846	O2	C1	C4	121.846
C3	C1	C4	116.308	H5	C3	H7	109.993
H5	C3	H8	109.982	H6	C4	H9	109.993
H6	C4	H10	109.982	H7	C3	H8	107.029
H9	C4	H10	107.029

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: M06-2X/Def2TZVPP

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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Number	Element	Mulliken
1	C	0.233
2	O	-0.290
3	C	-0.348
4	C	-0.348
5	H	0.134
6	H	0.134
7	H	0.121
8	H	0.121
9	H	0.121
10	H	0.121

	x	y	z
x	4.732	-0.000	0.000
y	-0.000	6.263	0.000
z	0.000	0.000	6.494

<r²>	81.414
(<r²>)^1/2	9.023

All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: M06-2X/Def2TZVPP

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)