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	hartrees
Energy at 0K	-191.946188
Energy at 298.15K	-191.950884
HF Energy	-191.357582
Nuclear repulsion energy	111.675631

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3334	3160	2.31
2	A'	3221	3053	6.11
3	A'	3205	3038	1.30
4	A'	3092	2931	2.42
5	A'	1908	1808	326.33
6	A'	1477	1400	20.82
7	A'	1464	1387	27.13
8	A'	1402	1329	36.44
9	A'	1273	1207	78.85
10	A'	1078	1022	7.01
11	A'	911	863	10.27
12	A'	835	792	0.62
13	A'	534	507	17.44
14	A'	382	362	1.41
15	A"	3174	3008	8.87
16	A"	1482	1405	8.03
17	A"	1043	989	6.63
18	A"	693	657	30.30
19	A"	531	503	1.24
20	A"	339	322	0.04
21	A"	107	102

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.165	0.000
O2	0.346	1.322	0.000
C3	-1.427	-0.200	0.000
C4	1.000	-0.985	0.000
H5	-2.163	0.608	0.000
H6	-1.761	-1.242	0.000
H7	2.021	-0.580	0.000
H8	0.848	-1.620	0.890
H9	0.848	-1.620	-0.890

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2078	1.4725	1.5240	2.2077	2.2536	2.1535	2.1674	2.1674
O2	1.2078		2.3365	2.3983	2.6088	3.3183	2.5340	3.1146	3.1146
C3	1.4725	2.3365		2.5501	1.0928	1.0939	3.4680	2.8252	2.8252
C4	1.5240	2.3983	2.5501		3.5410	2.7722	1.0987	1.1036	1.1036
H5	2.2077	2.6088	1.0928	3.5410		1.8923	4.3487	3.8495	3.8495
H6	2.2536	3.3183	1.0939	2.7722	1.8923		3.8389	2.7821	2.7821
H7	2.1535	2.5340	3.4680	1.0987	4.3487	3.8389		1.8028	1.8028
H8	2.1674	3.1146	2.8252	1.1036	3.8495	2.7821	1.8028		1.7799
H9	2.1674	3.1146	2.8252	1.1036	3.8495	2.7821	1.8028	1.7799

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.006	C1	C3	H6	122.143
C1	C4	H7	109.317	C1	C4	H8	110.119
C1	C4	H9	110.119	O2	C1	C3	121.006
O2	C1	C4	122.359	C3	C1	C4	116.635
H5	C3	H6	119.851	H7	C4	H8	109.891
H7	C4	H9	109.891	H8	C4	H9	107.485

All results from a given calculation for CH₃COCH₂ (Acetonyl radical)

using model chemistry: MP3/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 CH3COCH2 (Acetonyl radical)

using model chemistry: MP3/cc-pVDZ

States and conformations

All results from a given calculation for CH₃COCH₂ (Acetonyl radical)