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	hartrees
Energy at 0K	-153.118054
Energy at 298.15K	-153.120302
HF Energy	-153.118054
Nuclear repulsion energy	62.934471

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3162	3019	7.85
2	A'	3057	2919	5.07
3	A'	1965	1876	128.82
4	A'	1462	1396	19.44
5	A'	1354	1293	13.72
6	A'	1047	1000	16.50
7	A'	871	832	4.27
8	A'	461	441	5.51
9	A"	3164	3021	1.53
10	A"	1461	1395	12.27
11	A"	942	900	0.20
12	A"	106	102	1.35

Atom	x (Å)	y (Å)	z (Å)
C1	-0.968	-0.654	0.000
C2	0.000	0.502	0.000
O3	1.185	0.458	0.000
H4	-0.448	-1.615	0.000
H5	-1.612	-0.570	0.878
H6	-1.612	-0.570	-0.878

	C1	C2	O3	H4	H5	H6
C1		1.5075	2.4235	1.0933	1.0919	1.0919
C2	1.5075		1.1858	2.1638	2.1251	2.1251
O3	2.4235	1.1858		2.6394	3.1063	3.1063
H4	1.0933	2.1638	2.6394		1.7943	1.7943
H5	1.0919	2.1251	3.1063	1.7943		1.7563
H6	1.0919	2.1251	3.1063	1.7943	1.7563

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	127.872	C2	C1	H4	111.614
C2	C1	H5	108.620	C2	C1	H6	108.620
H4	C1	H5	110.390	H4	C1	H6	110.390
H5	C1	H6	107.072

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

using model chemistry: B1B95/6-31G**

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	-0.443
2	C	0.262
3	O	-0.311
4	H	0.157
5	H	0.167
6	H	0.167

	x	y	z	Total
	-2.086	-1.292	0.000	2.454
CHELPG
AIM
ESP

	x	y	z
x	4.195	0.421	0.000
y	0.421	3.193	0.000
z	0.000	0.000	2.636

<r²>	43.899
(<r²>)^1/2	6.626

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

using model chemistry: B1B95/6-31G**

States and conformations

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