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	hartrees
Energy at 0K	-192.323703
Energy at 298.15K	-192.328116
HF Energy	-192.323703
Nuclear repulsion energy	111.370957

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3192	3157	3.29
2	A'	3091	3056	5.84
3	A'	3075	3041	3.48
4	A'	2973	2940	2.69
5	A'	1546	1529	78.70
6	A'	1426	1410	17.25
7	A'	1408	1393	32.66
8	A'	1339	1324	38.20
9	A'	1237	1223	48.13
10	A'	1030	1019	3.91
11	A'	898	888	3.14
12	A'	800	791	5.27
13	A'	514	508	11.31
14	A'	377	373	2.23
15	A"	3036	3002	7.53
16	A"	1426	1410	11.54
17	A"	983	972	5.45
18	A"	725	717	29.68
19	A"	485	480	2.23
20	A"	301	297	0.00
21	A"	26	26	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.146	0.000
O2	0.473	1.297	0.000
C3	-1.428	-0.057	0.000
C4	0.898	-1.082	0.000
H5	-2.079	0.817	0.000
H6	-1.873	-1.054	0.000
H7	1.948	-0.770	0.000
H8	0.702	-1.707	0.885
H9	0.702	-1.707	-0.885

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2441	1.4421	1.5207	2.1850	2.2246	2.1525	2.1701	2.1701
O2	1.2441		2.3333	2.4162	2.5965	3.3210	2.5392	3.1397	3.1397
C3	1.4421	2.3333		2.5410	1.0905	1.0919	3.4502	2.8359	2.8359
C4	1.5207	2.4162	2.5410		3.5310	2.7710	1.0958	1.1012	1.1012
H5	2.1850	2.5965	1.0905	3.5310		1.8826	4.3287	3.8590	3.8590
H6	2.2246	3.3210	1.0919	2.7710	1.8826		3.8319	2.8008	2.8008
H7	2.1525	2.5392	3.4502	1.0958	4.3287	3.8319		1.7926	1.7926
H8	2.1701	3.1397	2.8359	1.1012	3.8590	2.8008	1.7926		1.7708
H9	2.1701	3.1397	2.8359	1.1012	3.8590	2.8008	1.7926	1.7708

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.596	C1	C3	H6	122.179
C1	C4	H7	109.631	C1	C4	H8	110.703
C1	C4	H9	110.703	O2	C1	C3	120.417
O2	C1	C4	121.503	C3	C1	C4	118.080
H5	C3	H6	119.226	H7	C4	H8	109.360
H7	C4	H9	109.360	H8	C4	H9	107.035

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

using model chemistry: PBEPBE/TZVP

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	0.110
2	O	-0.218
3	C	-0.198
4	C	-0.406
5	H	0.145
6	H	0.140
7	H	0.153
8	H	0.137
9	H	0.137

	x	y	z	Total
	-1.386	-2.714	0.000	3.048
CHELPG
AIM
ESP

	x	y	z
x	6.954	0.272	0.000
y	0.272	6.579	0.000
z	0.000	0.000	4.112

<r²>	77.422
(<r²>)^1/2	8.799

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

using model chemistry: PBEPBE/TZVP

States and conformations

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