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	hartrees
Energy at 0K	-192.332508
Energy at 298.15K	-192.336947
HF Energy	-192.332508
Nuclear repulsion energy	111.490647

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3191	3152	3.31
2	A'	3088	3051	5.90
3	A'	3073	3036	3.64
4	A'	2972	2936	2.59
5	A'	1549	1530	75.56
6	A'	1422	1405	19.56
7	A'	1405	1388	29.70
8	A'	1333	1317	35.13
9	A'	1237	1222	42.83
10	A'	1029	1016	4.03
11	A'	897	886	3.50
12	A'	802	792	5.52
13	A'	508	502	12.60
14	A'	372	367	2.40
15	A"	3034	2997	6.84
16	A"	1422	1405	8.80
17	A"	981	969	5.81
18	A"	732	723	23.96
19	A"	480	474	1.90
20	A"	298	294	0.00
21	A"	52	51	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.146	0.000
O2	0.479	1.291	0.000
C3	-1.429	-0.049	0.000
C4	0.893	-1.085	0.000
H5	-2.073	0.829	0.000
H6	-1.881	-1.042	0.000
H7	1.942	-0.771	0.000
H8	0.699	-1.708	0.885
H9	0.699	-1.708	-0.885

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2412	1.4424	1.5204	2.1826	2.2248	2.1471	2.1697	2.1697
O2	1.2412		2.3314	2.4113	2.5931	3.3183	2.5278	3.1344	3.1344
C3	1.4424	2.3314		2.5428	1.0888	1.0908	3.4473	2.8396	2.8396
C4	1.5204	2.4113	2.5428		3.5299	2.7749	1.0945	1.0996	1.0996
H5	2.1826	2.5931	1.0888	3.5299		1.8806	4.3216	3.8604	3.8604
H6	2.2248	3.3183	1.0908	2.7749	1.8806		3.8327	2.8079	2.8079
H7	2.1471	2.5278	3.4473	1.0945	4.3216	3.8327		1.7906	1.7906
H8	2.1697	3.1344	2.8396	1.0996	3.8604	2.8079	1.7906		1.7694
H9	2.1697	3.1344	2.8396	1.0996	3.8604	2.8079	1.7906	1.7694

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.482	C1	C3	H6	122.251
C1	C4	H7	109.311	C1	C4	H8	110.791
C1	C4	H9	110.791	O2	C1	C3	120.452
O2	C1	C4	121.328	C3	C1	C4	118.220
H5	C3	H6	119.266	H7	C4	H8	109.389
H7	C4	H9	109.389	H8	C4	H9	107.130

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

using model chemistry: PBEPBE/Def2TZVPP

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	0.138
2	O	-0.266
3	C	-0.157
4	C	-0.224
5	H	0.117
6	H	0.110
7	H	0.100
8	H	0.091
9	H	0.091

	x	y	z	Total
	-1.341	-2.653	0.000	2.972
CHELPG
AIM
ESP

	x	y	z
x	7.191	0.161	0.000
y	0.161	6.750	0.000
z	0.000	0.000	4.362

<r²>	77.238
(<r²>)^1/2	8.789

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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