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	hartrees
Energy at 0K	-153.103712
Energy at 298.15K	-153.105910
HF Energy	-153.103712
Nuclear repulsion energy	62.906180

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3179	3011	5.02
2	A'	3081	2917	3.32
3	A'	2017	1910	137.87
4	A'	1488	1409	19.07
5	A'	1378	1305	11.59
6	A'	1054	998	16.22
7	A'	868	822	4.12
8	A'	462	438	5.77
9	A"	3182	3014	1.06
10	A"	1487	1408	11.98
11	A"	958	907	0.09
12	A"	78	74	1.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.967	-0.661	0.000
C2	0.000	0.509	0.000
O3	1.181	0.461	0.000
H4	-0.429	-1.614	0.000
H5	-1.608	-0.584	0.882
H6	-1.608	-0.584	-0.882

	C1	C2	O3	H4	H5	H6
C1		1.5181	2.4234	1.0941	1.0926	1.0926
C2	1.5181		1.1818	2.1657	2.1348	2.1348
O3	2.4234	1.1818		2.6261	3.1058	3.1058
H4	1.0941	2.1657	2.6261		1.7965	1.7965
H5	1.0926	2.1348	3.1058	1.7965		1.7632
H6	1.0926	2.1348	3.1058	1.7965	1.7632

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	127.247	C2	C1	H4	110.971
C2	C1	H5	108.613	C2	C1	H6	108.613
H4	C1	H5	110.485	H4	C1	H6	110.485
H5	C1	H6	107.577

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

using model chemistry: M06-2X/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	-0.574
2	C	0.282
3	O	-0.319
4	H	0.198
5	H	0.207
6	H	0.207

	x	y	z	Total
	-2.081	-1.285	0.000	2.446
CHELPG
AIM
ESP

	x	y	z
x	4.137	0.366	0.000
y	0.366	3.151	0.000
z	0.000	0.000	2.620

<r²>	44.033
(<r²>)^1/2	6.636

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

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

States and conformations

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