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	hartrees
Energy at 0K	-189.912698
Energy at 298.15K
HF Energy	-189.912698
Nuclear repulsion energy	107.921353

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3439	3182	0.16
2	A'	3381	3128	0.61
3	A'	3267	3023	4.99
4	A'	3200	2960	0.00
5	A'	1626	1504	3.69
6	A'	1540	1425	2.87
7	A'	1484	1373	2.16
8	A'	1392	1288	36.68
9	A'	1216	1125	15.68
10	A'	1045	966	1.73
11	A'	947	876	4.56
12	A'	796	737	3.20
13	A'	466	431	4.58
14	A'	369	342	1.00
15	A"	3357	3106	1.58
16	A"	1625	1504	4.86
17	A"	1047	969	4.05
18	A"	645	597	16.57
19	A"	468	433	1.18
20	A"	73	68	0.02
21	A"	259i	239i	20.67

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.156	0.000
O2	0.636	1.305	0.000
C3	-1.453	0.082	0.000
C4	0.790	-1.221	0.000
H5	-2.059	1.007	0.000
H6	-1.992	-0.885	0.000
H7	1.880	-1.024	0.000
H8	0.531	-1.818	0.899
H9	0.531	-1.818	-0.899

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.3132	1.4553	1.5873	2.2284	2.2476	2.2198	2.2332	2.2332
O2	1.3132		2.4214	2.5303	2.7119	3.4210	2.6403	3.2513	3.2513
C3	1.4553	2.4214		2.5939	1.1066	1.1066	3.5121	2.8906	2.8906
C4	1.5873	2.5303	2.5939		3.6170	2.8018	1.1078	1.1098	1.1098
H5	2.2284	2.7119	1.1066	3.6170		1.8939	4.4324	3.9373	3.9373
H6	2.2476	3.4210	1.1066	2.8018	1.8939		3.8744	2.8363	2.8363
H7	2.2198	2.6403	3.5121	1.1078	4.4324	3.8744		1.8048	1.8048
H8	2.2332	3.2513	2.8906	1.1098	3.9373	2.8363	1.8048		1.7982
H9	2.2332	3.2513	2.8906	1.1098	3.9373	2.8363	1.8048	1.7982

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	120.267	C1	C3	H6	122.049
C1	C4	H7	109.619	C1	C4	H8	110.536
C1	C4	H9	110.536	O2	C1	C3	121.914
O2	C1	C4	121.179	C3	C1	C4	116.907
H5	C3	H6	117.684	H7	C4	H8	108.945
H7	C4	H9	108.945	H8	C4	H9	108.216

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

using model chemistry: BLYP/STO-3G

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	0.099
2	O	-0.148
3	C	-0.123
4	C	-0.230
5	H	0.085
6	H	0.080
7	H	0.082
8	H	0.078
9	H	0.078

	x	y	z	Total
	-1.035	-1.323	0.000	1.679
CHELPG
AIM
ESP

	x	y	z
x	3.852	0.237	0.000
y	0.237	3.351	0.000
z	0.000	0.000	1.488

<r²>	79.747
(<r²>)^1/2	8.930

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

using model chemistry: BLYP/STO-3G

States and conformations

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