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	hartrees
Energy at 0K	-192.427502
Energy at 298.15K	-192.432099
HF Energy	-192.427502
Nuclear repulsion energy	111.808995

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3291	3154	3.68
2	A'	3182	3050	6.26
3	A'	3170	3038	2.70
4	A'	3057	2930	3.38
5	A'	1634	1566	63.26
6	A'	1481	1420	14.78
7	A'	1464	1403	26.56
8	A'	1396	1338	32.64
9	A'	1278	1225	52.20
10	A'	1065	1021	3.62
11	A'	928	889	3.48
12	A'	827	793	2.43
13	A'	522	500	14.48
14	A'	380	365	2.30
15	A"	3129	2999	10.02
16	A"	1485	1423	9.11
17	A"	1022	980	7.40
18	A"	741	710	29.76
19	A"	505	484	1.07
20	A"	365	350	0.06
21	A"	56	54	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.145	0.000
O2	0.468	1.289	0.000
C3	-1.426	-0.056	0.000
C4	0.899	-1.077	0.000
H5	-2.072	0.815	0.000
H6	-1.872	-1.046	0.000
H7	1.942	-0.757	0.000
H8	0.711	-1.699	0.882
H9	0.711	-1.699	-0.882

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2359	1.4402	1.5169	2.1779	2.2191	2.1411	2.1639	2.1639
O2	1.2359		2.3231	2.4046	2.5841	3.3060	2.5215	3.1247	3.1247
C3	1.4402	2.3231		2.5392	1.0847	1.0860	3.4400	2.8356	2.8356
C4	1.5169	2.4046	2.5392		3.5224	2.7714	1.0906	1.0956	1.0956
H5	2.1779	2.5841	1.0847	3.5224		1.8719	4.3109	3.8524	3.8524
H6	2.2191	3.3060	1.0860	2.7714	1.8719		3.8249	2.8060	2.8060
H7	2.1411	2.5215	3.4400	1.0906	4.3109	3.8249		1.7835	1.7835
H8	2.1639	3.1247	2.8356	1.0956	3.8524	2.8060	1.7835		1.7635
H9	2.1639	3.1247	2.8356	1.0956	3.8524	2.8060	1.7835	1.7635

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.535	C1	C3	H6	122.291
C1	C4	H7	109.302	C1	C4	H8	110.820
C1	C4	H9	110.820	O2	C1	C3	120.282
O2	C1	C4	121.404	C3	C1	C4	118.314
H5	C3	H6	119.174	H7	C4	H8	109.334
H7	C4	H9	109.334	H8	C4	H9	107.193

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

using model chemistry: B3PW91/6-31G**

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	0.406
2	O	-0.445
3	C	-0.264
4	C	-0.468
5	H	0.162
6	H	0.140
7	H	0.166
8	H	0.151
9	H	0.151

	x	y	z	Total
	-1.345	-2.595	0.000	2.922
CHELPG
AIM
ESP

	x	y	z
x	5.914	0.277	0.000
y	0.277	5.661	0.000
z	0.000	0.000	3.139

<r²>	76.470
(<r²>)^1/2	8.745

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

using model chemistry: B3PW91/6-31G**

States and conformations

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