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	hartrees
Energy at 0K	-191.382735
Energy at 298.15K	-191.387497
HF Energy	-191.382735
Nuclear repulsion energy	111.459401

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3312	3145	2.50
2	A'	3196	3035	3.30
3	A'	3191	3030	2.91
4	A'	3078	2923	1.95
5	A'	1540	1463	10.05
6	A'	1521	1445	20.52
7	A'	1469	1395	20.01
8	A'	1440	1367	44.53
9	A'	1276	1211	54.13
10	A'	1083	1028	2.89
11	A'	959	911	5.11
12	A'	825	784	2.82
13	A'	508	482	11.89
14	A'	397	377	2.19
15	A"	3144	2985	7.36
16	A"	1550	1472	14.18
17	A"	1075	1021	11.14
18	A"	807	766	40.01
19	A"	538	511	4.25
20	A"	430	409	0.16
21	A"	71	67	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.148	0.000
O2	0.526	1.295	0.000
C3	-1.414	-0.018	0.000
C4	0.841	-1.118	0.000
H5	-2.047	0.860	0.000
H6	-1.868	-1.001	0.000
H7	1.897	-0.841	0.000
H8	0.625	-1.724	0.887
H9	0.625	-1.724	-0.887

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2617	1.4241	1.5195	2.1672	2.1930	2.1388	2.1632	2.1632
O2	1.2617		2.3425	2.4329	2.6089	3.3167	2.5378	3.1475	3.1475
C3	1.4241	2.3425		2.5095	1.0822	1.0828	3.4118	2.8029	2.8029
C4	1.5195	2.4329	2.5095		3.5004	2.7118	1.0909	1.0955	1.0955
H5	2.1672	2.6089	1.0822	3.5004		1.8700	4.2947	3.8213	3.8213
H6	2.1930	3.3167	1.0828	2.7118	1.8700		3.7679	2.7430	2.7430
H7	2.1388	2.5378	3.4118	1.0909	4.2947	3.7679		1.7837	1.7837
H8	2.1632	3.1475	2.8029	1.0955	3.8213	2.7430	1.7837		1.7734
H9	2.1632	3.1475	2.8029	1.0955	3.8213	2.7430	1.7837	1.7734

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	119.072	C1	C3	H6	121.441
C1	C4	H7	108.930	C1	C4	H8	110.577
C1	C4	H9	110.577	O2	C1	C3	121.305
O2	C1	C4	121.756	C3	C1	C4	116.939
H5	C3	H6	119.487	H7	C4	H8	109.334
H7	C4	H9	109.334	H8	C4	H9	108.066

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

using model chemistry: mPW1PW91/3-21G*

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	0.336
2	O	-0.440
3	C	-0.396
4	C	-0.702
5	H	0.250
6	H	0.225
7	H	0.252
8	H	0.237
9	H	0.237

	x	y	z	Total
	-1.432	-2.428	0.000	2.819
CHELPG
AIM
ESP

	x	y	z
x	5.440	0.315	0.000
y	0.315	5.145	0.000
z	0.000	0.000	2.652

<r²>	76.704
(<r²>)^1/2	8.758

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

using model chemistry: mPW1PW91/3-21G*

States and conformations

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