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	hartrees
Energy at 0K	-192.353289
Energy at 298.15K	-192.357929
HF Energy	-192.155281
Nuclear repulsion energy	111.907669

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3291	3291	3.72
2	A'	3174	3174	9.27
3	A'	3169	3169	1.21
4	A'	3057	3057	4.18
5	A'	1683	1683	128.70
6	A'	1487	1487	12.70
7	A'	1472	1472	33.90
8	A'	1402	1402	32.37
9	A'	1274	1274	63.58
10	A'	1074	1074	5.88
11	A'	925	925	6.53
12	A'	821	821	2.16
13	A'	528	528	15.24
14	A'	385	385	1.51
15	A"	3122	3122	12.47
16	A"	1493	1493	9.48
17	A"	1034	1034	4.57
18	A"	722	722	31.14
19	A"	512	512	1.22
20	A"	349	349	0.03
21	A"	72	72	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.151	0.000
O2	0.428	1.301	0.000
C3	-1.427	-0.105	0.000
C4	0.932	-1.048	0.000
H5	-2.098	0.743	0.000
H6	-1.832	-1.108	0.000
H7	1.963	-0.700	0.000
H8	0.755	-1.670	0.881
H9	0.755	-1.670	-0.881

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2269	1.4494	1.5188	2.1800	2.2237	2.1398	2.1595	2.1595
O2	1.2269		2.3270	2.4024	2.5867	3.3037	2.5221	3.1162	3.1162
C3	1.4494	2.3270		2.5405	1.0816	1.0827	3.4417	2.8261	2.8261
C4	1.5188	2.4024	2.5405		3.5200	2.7655	1.0881	1.0932	1.0932
H5	2.1800	2.5867	1.0816	3.5200		1.8705	4.3100	3.8393	3.8393
H6	2.2237	3.3037	1.0827	2.7655	1.8705		3.8177	2.7907	2.7907
H7	2.1398	2.5221	3.4417	1.0881	4.3100	3.8177		1.7825	1.7825
H8	2.1595	3.1162	2.8261	1.0932	3.8393	2.7907	1.7825		1.7624
H9	2.1595	3.1162	2.8261	1.0932	3.8393	2.7907	1.7825	1.7624

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.203	C1	C3	H6	122.190
C1	C4	H7	109.220	C1	C4	H8	110.477
C1	C4	H9	110.477	O2	C1	C3	120.577
O2	C1	C4	121.724	C3	C1	C4	117.699
H5	C3	H6	119.607	H7	C4	H8	109.605
H7	C4	H9	109.605	H8	C4	H9	107.434

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

using model chemistry: B2PLYP/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	0.160
2	O	-0.300
3	C	-0.191
4	C	-0.315
5	H	0.141
6	H	0.124
7	H	0.134
8	H	0.124
9	H	0.124

	x	y	z	Total
	-1.261	-2.655	0.000	2.939
CHELPG
AIM
ESP

	x	y	z
x	6.138	0.181	0.000
y	0.181	5.778	0.000
z	0.000	0.000	3.530

<r²>	76.885
(<r²>)^1/2	8.768

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

using model chemistry: B2PLYP/6-311G**

States and conformations

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