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	hartrees
Energy at 0K	-192.005220
Energy at 298.15K
HF Energy	-191.396562
Nuclear repulsion energy	111.918799

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3343	3343
2	A'	3216	3216
3	A'	3213	3213
4	A'	3089	3089
5	A'	1637	1637
6	A'	1505	1505
7	A'	1491	1491
8	A'	1419	1419
9	A'	1287	1287
10	A'	1083	1083
11	A'	935	935
12	A'	834	834
13	A'	531	531
14	A'	389	389
15	A"	3172	3172
16	A"	1491	1491
17	A"	1030	1030
18	A"	627	627
19	A"	501	501
20	A"	322	322
21	A"	21i	21i

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.148	0.000
O2	0.431	1.305	0.000
C3	-1.424	-0.107	0.000
C4	0.928	-1.046	0.000
H5	-2.100	0.735	0.000
H6	-1.822	-1.111	0.000
H7	1.959	-0.704	0.000
H8	0.749	-1.665	0.881
H9	0.749	-1.665	-0.881

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2345	1.4470	1.5124	2.1808	2.2150	2.1361	2.1506	2.1506
O2	1.2345		2.3314	2.4034	2.5947	3.3036	2.5240	3.1145	3.1145
C3	1.4470	2.3314		2.5326	1.0795	1.0800	3.4355	2.8155	2.8155
C4	1.5124	2.4034	2.5326		3.5130	2.7507	1.0868	1.0910	1.0910
H5	2.1808	2.5947	1.0795	3.5130		1.8664	4.3067	3.8281	3.8281
H6	2.2150	3.3036	1.0800	2.7507	1.8664		3.8032	2.7739	2.7739
H7	2.1361	2.5240	3.4355	1.0868	4.3067	3.8032		1.7788	1.7788
H8	2.1506	3.1145	2.8155	1.0910	3.8281	2.7739	1.7788		1.7611
H9	2.1506	3.1145	2.8155	1.0910	3.8281	2.7739	1.7788	1.7611

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.626	C1	C3	H6	121.778
C1	C4	H7	109.447	C1	C4	H8	110.343
C1	C4	H9	110.343	O2	C1	C3	120.576
O2	C1	C4	121.748	C3	C1	C4	117.676
H5	C3	H6	119.596	H7	C4	H8	109.526
H7	C4	H9	109.526	H8	C4	H9	107.629

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

using model chemistry: ROMP2/TZVP

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	0.333
2	O	-0.393
3	C	-0.241
4	C	-0.305
5	H	0.141
6	H	0.133
7	H	0.132
8	H	0.100
9	H	0.100

<r²>	76.925
(<r²>)^1/2	8.771

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

using model chemistry: ROMP2/TZVP

States and conformations

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