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	hartrees
Energy at 0K	-153.175188
Energy at 298.15K	-153.177461
HF Energy	-153.175188
Nuclear repulsion energy	63.162322

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3148	3005	11.24
2	A'	3051	2911	10.26
3	A'	1973	1883	160.61
4	A'	1478	1410	25.09
5	A'	1371	1309	19.65
6	A'	1063	1015	14.94
7	A'	879	839	4.00
8	A'	471	449	5.21
9	A"	3154	3010	2.80
10	A"	1471	1404	16.22
11	A"	961	917	0.04
12	A"	109	104	1.34

Atom	x (Å)	y (Å)	z (Å)
C1	-0.961	-0.662	0.000
C2	0.000	0.494	0.000
O3	1.176	0.474	0.000
H4	-0.434	-1.620	0.000
H5	-1.605	-0.584	0.877
H6	-1.605	-0.584	-0.877

	C1	C2	O3	H4	H5	H6
C1		1.5033	2.4205	1.0933	1.0911	1.0911
C2	1.5033		1.1766	2.1581	2.1237	2.1237
O3	2.4205	1.1766		2.6416	3.1030	3.1030
H4	1.0933	2.1581	2.6416		1.7926	1.7926
H5	1.0911	2.1237	3.1030	1.7926		1.7542
H6	1.0911	2.1237	3.1030	1.7926	1.7542

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	128.756	C2	C1	H4	111.450
C2	C1	H5	108.843	C2	C1	H6	108.843
H4	C1	H5	110.294	H4	C1	H6	110.294
H5	C1	H6	106.996

All results from a given calculation for CH₃CO (Acetyl radical)

using model chemistry: mPW1PW91/6-311G*

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	-0.726
2	C	0.192
3	O	-0.223
4	H	0.242
5	H	0.257
6	H	0.257

	x	y	z	Total
	-2.077	-1.336	0.000	2.470
CHELPG
AIM
ESP

	x	y	z
x	4.360	0.434	0.000
y	0.434	3.524	0.000
z	0.000	0.000	2.786

<r²>	44.010
(<r²>)^1/2	6.634

All results from a given calculation for CH3CO (Acetyl radical)

using model chemistry: mPW1PW91/6-311G*

States and conformations

All results from a given calculation for CH₃CO (Acetyl radical)