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	hartrees
Energy at 0K	-192.509342
Energy at 298.15K	-192.513908
HF Energy	-192.509342
Nuclear repulsion energy	111.492032

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3277	3141	6.43
2	A'	3170	3039	10.40
3	A'	3157	3027	4.84
4	A'	3046	2921	5.83
5	A'	1601	1535	56.63
6	A'	1498	1436	11.78
7	A'	1480	1419	20.11
8	A'	1406	1348	21.58
9	A'	1274	1222	58.65
10	A'	1069	1025	4.75
11	A'	927	889	4.35
12	A'	816	783	2.64
13	A'	509	488	14.59
14	A'	370	354	1.94
15	A"	3110	2982	15.64
16	A"	1505	1443	7.03
17	A"	1024	982	5.18
18	A"	735	705	29.24
19	A"	495	475	0.88
20	A"	362	347	0.01
21	A"	58	56	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.144	0.000
O2	0.478	1.291	0.000
C3	-1.430	-0.046	0.000
C4	0.895	-1.087	0.000
H5	-2.071	0.829	0.000
H6	-1.884	-1.033	0.000
H7	1.939	-0.773	0.000
H8	0.701	-1.707	0.882
H9	0.701	-1.707	-0.882

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2423	1.4428	1.5221	2.1809	2.2219	2.1451	2.1674	2.1674
O2	1.2423		2.3299	2.4140	2.5900	3.3138	2.5285	3.1331	3.1331
C3	1.4428	2.3299		2.5475	1.0846	1.0863	3.4468	2.8424	2.8424
C4	1.5221	2.4140	2.5475		3.5308	2.7800	1.0904	1.0958	1.0958
H5	2.1809	2.5900	1.0846	3.5308		1.8715	4.3179	3.8592	3.8592
H6	2.2219	3.3138	1.0863	2.7800	1.8715		3.8325	2.8138	2.8138
H7	2.1451	2.5285	3.4468	1.0904	4.3179	3.8325		1.7846	1.7846
H8	2.1674	3.1331	2.8424	1.0958	3.8592	2.8138	1.7846		1.7645
H9	2.1674	3.1331	2.8424	1.0958	3.8592	2.8138	1.7846	1.7645

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.603	C1	C3	H6	122.300
C1	C4	H7	109.273	C1	C4	H8	110.715
C1	C4	H9	110.715	O2	C1	C3	120.213
O2	C1	C4	121.351	C3	C1	C4	118.436
H5	C3	H6	119.097	H7	C4	H8	109.432
H7	C4	H9	109.432	H8	C4	H9	107.240

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

using model chemistry: TPSSh/6-31G**

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	0.410
2	O	-0.446
3	C	-0.259
4	C	-0.440
5	H	0.158
6	H	0.136
7	H	0.157
8	H	0.142
9	H	0.142

	x	y	z	Total
	-1.349	-2.539	0.000	2.875
CHELPG
AIM
ESP

	x	y	z
x	6.008	0.269	0.000
y	0.269	5.725	0.000
z	0.000	0.000	3.152

<r²>	76.861
(<r²>)^1/2	8.767

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

using model chemistry: TPSSh/6-31G**

States and conformations

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