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	hartrees
Energy at 0K	-191.336597
Energy at 298.15K	-191.341329
HF Energy	-191.336597
Nuclear repulsion energy	111.626224

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3312	3168	2.84
2	A'	3195	3057	4.08
3	A'	3193	3054	1.99
4	A'	3082	2948	2.01
5	A'	1536	1470	10.72
6	A'	1521	1455	21.55
7	A'	1460	1397	19.33
8	A'	1436	1374	43.35
9	A'	1274	1219	49.77
10	A'	1079	1032	3.43
11	A'	957	915	4.63
12	A'	825	789	3.03
13	A'	502	481	12.09
14	A'	390	373	1.98
15	A"	3148	3012	7.75
16	A"	1548	1481	13.73
17	A"	1073	1026	11.14
18	A"	815	780	40.11
19	A"	533	510	4.06
20	A"	440	421	0.19
21	A"	52	50	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.146	0.000
O2	0.539	1.287	0.000
C3	-1.411	-0.001	0.000
C4	0.828	-1.126	0.000
H5	-2.031	0.885	0.000
H6	-1.877	-0.977	0.000
H7	1.884	-0.860	0.000
H8	0.606	-1.729	0.885
H9	0.606	-1.729	-0.885

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2618	1.4186	1.5181	2.1611	2.1875	2.1354	2.1607	2.1607
O2	1.2618		2.3369	2.4307	2.6012	3.3110	2.5331	3.1442	3.1442
C3	1.4186	2.3369		2.5057	1.0811	1.0817	3.4047	2.8002	2.8002
C4	1.5181	2.4307	2.5057		3.4952	2.7089	1.0892	1.0937	1.0937
H5	2.1611	2.6012	1.0811	3.4952		1.8681	4.2857	3.8174	3.8174
H6	2.1875	3.3110	1.0817	2.7089	1.8681		3.7627	2.7419	2.7419
H7	2.1354	2.5331	3.4047	1.0892	4.2857	3.7627		1.7808	1.7808
H8	2.1607	3.1442	2.8002	1.0937	3.8174	2.7419	1.7808		1.7708
H9	2.1607	3.1442	2.8002	1.0937	3.8174	2.7419	1.7808	1.7708

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	119.040	C1	C3	H6	121.479
C1	C4	H7	108.860	C1	C4	H8	110.592
C1	C4	H9	110.592	O2	C1	C3	121.236
O2	C1	C4	121.676	C3	C1	C4	117.089
H5	C3	H6	119.480	H7	C4	H8	109.333
H7	C4	H9	109.333	H8	C4	H9	108.109

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

using model chemistry: B1B95/3-21G

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	0.326
2	O	-0.435
3	C	-0.382
4	C	-0.678
5	H	0.244
6	H	0.219
7	H	0.245
8	H	0.230
9	H	0.230

	x	y	z	Total
	-1.463	-2.388	0.000	2.801
CHELPG
AIM
ESP

	x	y	z
x	5.516	0.314	0.000
y	0.314	5.132	0.000
z	0.000	0.000	2.647

<r²>	76.493
(<r²>)^1/2	8.746

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

using model chemistry: B1B95/3-21G

States and conformations

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