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	hartrees
Energy at 0K	-192.399808
Energy at 298.15K	-192.404408
HF Energy	-192.399808
Nuclear repulsion energy	112.130622

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3313	3163	3.88
2	A'	3205	3060	6.35
3	A'	3196	3052	2.39
4	A'	3082	2943	3.34
5	A'	1643	1569	61.26
6	A'	1502	1434	13.14
7	A'	1483	1416	27.43
8	A'	1416	1352	30.16
9	A'	1294	1236	51.29
10	A'	1075	1026	4.26
11	A'	937	895	3.24
12	A'	839	801	2.10
13	A'	521	498	14.99
14	A'	376	359	2.09
15	A"	3152	3010	10.07
16	A"	1506	1438	9.30
17	A"	1035	988	7.36
18	A"	746	713	31.64
19	A"	506	483	1.03
20	A"	385	367	0.05
21	A"	41	39	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.143	0.000
O2	0.477	1.281	0.000
C3	-1.421	-0.042	0.000
C4	0.887	-1.082	0.000
H5	-2.058	0.833	0.000
H6	-1.877	-1.026	0.000
H7	1.930	-0.770	0.000
H8	0.696	-1.701	0.881
H9	0.696	-1.701	-0.881

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2334	1.4330	1.5128	2.1705	2.2111	2.1354	2.1595	2.1595
O2	1.2334		2.3135	2.3982	2.5741	3.2955	2.5135	3.1175	3.1175
C3	1.4330	2.3135		2.5314	1.0828	1.0841	3.4293	2.8300	2.8300
C4	1.5128	2.3982	2.5314		3.5131	2.7643	1.0889	1.0937	1.0937
H5	2.1705	2.5741	1.0828	3.5131		1.8681	4.2984	3.8450	3.8450
H6	2.2111	3.2955	1.0841	2.7643	1.8681		3.8155	2.8016	2.8016
H7	2.1354	2.5135	3.4293	1.0889	4.2984	3.8155		1.7799	1.7799
H8	2.1595	3.1175	2.8300	1.0937	3.8450	2.8016	1.7799		1.7613
H9	2.1595	3.1175	2.8300	1.0937	3.8450	2.8016	1.7799	1.7613

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.596	C1	C3	H6	122.298
C1	C4	H7	109.243	C1	C4	H8	110.871
C1	C4	H9	110.871	O2	C1	C3	120.189
O2	C1	C4	121.350	C3	C1	C4	118.461
H5	C3	H6	119.106	H7	C4	H8	109.276
H7	C4	H9	109.276	H8	C4	H9	107.264

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

using model chemistry: B1B95/6-31G**

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	0.428
2	O	-0.444
3	C	-0.349
4	C	-0.580
5	H	0.198
6	H	0.178
7	H	0.200
8	H	0.185
9	H	0.185

	x	y	z	Total
	-1.387	-2.564	0.000	2.915
CHELPG
AIM
ESP

	x	y	z
x	5.856	0.298	0.000
y	0.298	5.557	0.000
z	0.000	0.000	3.067

<r²>	76.109
(<r²>)^1/2	8.724

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

using model chemistry: B1B95/6-31G**

States and conformations

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