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	hartrees
Energy at 0K	-192.496001
Energy at 298.15K	-192.500634
HF Energy	-192.496001
Nuclear repulsion energy	112.229313

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3286	3144	3.28
2	A'	3177	3039	7.03
3	A'	3166	3029	2.42
4	A'	3059	2926	3.47
5	A'	1636	1565	76.53
6	A'	1475	1411	17.14
7	A'	1457	1394	37.04
8	A'	1391	1331	37.38
9	A'	1277	1222	49.85
10	A'	1066	1020	4.43
11	A'	926	886	4.11
12	A'	831	795	2.48
13	A'	528	506	15.13
14	A'	383	366	2.04
15	A"	3126	2991	10.62
16	A"	1479	1415	10.70
17	A"	1025	981	6.31
18	A"	744	712	29.53
19	A"	512	490	1.51
20	A"	363	347	0.07
21	A"	58	56	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.147	0.000
O2	0.448	1.289	0.000
C3	-1.421	-0.076	0.000
C4	0.911	-1.060	0.000
H5	-2.075	0.787	0.000
H6	-1.852	-1.070	0.000
H7	1.948	-0.730	0.000
H8	0.728	-1.682	0.880
H9	0.728	-1.682	-0.880

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2270	1.4384	1.5122	2.1714	2.2153	2.1362	2.1558	2.1558
O2	1.2270		2.3140	2.3944	2.5718	3.2939	2.5154	3.1111	3.1111
C3	1.4384	2.3140		2.5319	1.0823	1.0833	3.4323	2.8237	2.8237
C4	1.5122	2.3944	2.5319		3.5113	2.7631	1.0881	1.0931	1.0931
H5	2.1714	2.5718	1.0823	3.5113		1.8702	4.2994	3.8373	3.8373
H6	2.2153	3.2939	1.0833	2.7631	1.8702		3.8149	2.7934	2.7934
H7	2.1362	2.5154	3.4323	1.0881	4.2994	3.8149		1.7804	1.7804
H8	2.1558	3.1111	2.8237	1.0931	3.8373	2.7934	1.7804		1.7602
H9	2.1558	3.1111	2.8237	1.0931	3.8373	2.7934	1.7804	1.7602

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.261	C1	C3	H6	122.293
C1	C4	H7	109.396	C1	C4	H8	110.650
C1	C4	H9	110.650	O2	C1	C3	120.279
O2	C1	C4	121.538	C3	C1	C4	118.183
H5	C3	H6	119.446	H7	C4	H8	109.429
H7	C4	H9	109.429	H8	C4	H9	107.253

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

using model chemistry: mPW1PW91/6-311G**

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	0.147
2	O	-0.307
3	C	-0.198
4	C	-0.356
5	H	0.152
6	H	0.133
7	H	0.150
8	H	0.140
9	H	0.140

	x	y	z	Total
	-1.314	-2.652	0.000	2.960
CHELPG
AIM
ESP

	x	y	z
x	6.208	0.225	0.000
y	0.225	5.879	0.000
z	0.000	0.000	3.538

<r²>	76.265
(<r²>)^1/2	8.733

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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