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	hartrees
Energy at 0K	-192.411632
Energy at 298.15K	-192.416203
HF Energy	-192.411632
Nuclear repulsion energy	111.942057

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3313	3155	1.21
2	A'	3195	3042	3.89
3	A'	3188	3036	1.20
4	A'	3069	2922	3.09
5	A'	1676	1596	115.05
6	A'	1486	1415	22.34
7	A'	1468	1398	35.92
8	A'	1401	1334	39.11
9	A'	1289	1227	54.59
10	A'	1069	1018	4.99
11	A'	933	889	3.21
12	A'	839	799	1.43
13	A'	532	507	14.46
14	A'	389	370	2.34
15	A"	3139	2989	7.20
16	A"	1482	1411	11.45
17	A"	1027	977	4.62
18	A"	741	705	36.95
19	A"	515	491	0.99
20	A"	379	361	0.01
21	A"	17	16	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.147	0.000
O2	0.445	1.294	0.000
C3	-1.426	-0.082	0.000
C4	0.918	-1.059	0.000
H5	-2.088	0.775	0.000
H6	-1.843	-1.083	0.000
H7	1.955	-0.724	0.000
H8	0.732	-1.679	0.883
H9	0.732	-1.679	-0.883

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2307	1.4445	1.5155	2.1802	2.2156	2.1404	2.1561	2.1561
O2	1.2307		2.3230	2.4003	2.5855	3.2994	2.5210	3.1147	3.1147
C3	1.4445	2.3230		2.5395	1.0828	1.0840	3.4417	2.8263	2.8263
C4	1.5155	2.4003	2.5395		3.5211	2.7612	1.0897	1.0945	1.0945
H5	2.1802	2.5855	1.0828	3.5211		1.8738	4.3120	3.8410	3.8410
H6	2.2156	3.2994	1.0840	2.7612	1.8738		3.8150	2.7870	2.7870
H7	2.1404	2.5210	3.4417	1.0897	4.3120	3.8150		1.7847	1.7847
H8	2.1561	3.1147	2.8263	1.0945	3.8410	2.7870	1.7847		1.7655
H9	2.1561	3.1147	2.8263	1.0945	3.8410	2.7870	1.7847	1.7655

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.541	C1	C3	H6	121.741
C1	C4	H7	109.408	C1	C4	H8	110.357
C1	C4	H9	110.357	O2	C1	C3	120.321
O2	C1	C4	121.518	C3	C1	C4	118.161
H5	C3	H6	119.718	H7	C4	H8	109.590
H7	C4	H9	109.590	H8	C4	H9	107.513

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

using model chemistry: M06-2X/6-31+G**

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	0.288
2	O	-0.429
3	C	-0.219
4	C	-0.551
5	H	0.190
6	H	0.169
7	H	0.196
8	H	0.178
9	H	0.178

	x	y	z	Total
	-1.481	-2.959	0.000	3.308
CHELPG
AIM
ESP

	x	y	z
x	6.476	0.369	0.000
y	0.369	6.337	0.000
z	0.000	0.000	4.090

<r²>	76.886
(<r²>)^1/2	8.768

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

using model chemistry: M06-2X/6-31+G**

States and conformations

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