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	hartrees
Energy at 0K	-153.140303
Energy at 298.15K	-153.142566
HF Energy	-153.140303
Nuclear repulsion energy	62.942884

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3170	3016	7.40
2	A'	3066	2917	4.92
3	A'	1977	1881	135.80
4	A'	1471	1399	20.28
5	A'	1367	1301	15.46
6	A'	1059	1007	16.42
7	A'	881	838	4.04
8	A'	466	444	5.63
9	A"	3173	3019	1.36
10	A"	1470	1398	13.14
11	A"	951	905	0.29
12	A"	109	103	1.23

Atom	x (Å)	y (Å)	z (Å)
C1	-0.968	-0.656	0.000
C2	0.000	0.498	0.000
O3	1.185	0.464	0.000
H4	-0.447	-1.617	0.000
H5	-1.612	-0.573	0.878
H6	-1.612	-0.573	-0.878

	C1	C2	O3	H4	H5	H6
C1		1.5059	2.4262	1.0937	1.0923	1.0923
C2	1.5059		1.1851	2.1618	2.1250	2.1250
O3	2.4262	1.1851		2.6442	3.1090	3.1090
H4	1.0937	2.1618	2.6442		1.7944	1.7944
H5	1.0923	2.1250	3.1090	1.7944		1.7568
H6	1.0923	2.1250	3.1090	1.7944	1.7568

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	128.348	C2	C1	H4	111.544
C2	C1	H5	108.707	C2	C1	H6	108.707
H4	C1	H5	110.346	H4	C1	H6	110.346
H5	C1	H6	107.062

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

using model chemistry: mPW1PW91/6-31G**

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	-0.481
2	C	0.277
3	O	-0.321
4	H	0.169
5	H	0.178
6	H	0.178

	x	y	z	Total
	-2.143	-1.300	0.000	2.507
CHELPG
AIM
ESP

	x	y	z
x	4.189	0.409	0.000
y	0.409	3.180	0.000
z	0.000	0.000	2.630

<r²>	43.942
(<r²>)^1/2	6.629

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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