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	hartrees
Energy at 0K	-152.353578
Energy at 298.15K	-152.355821
HF Energy	-152.353578
Nuclear repulsion energy	62.953854

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3076	3018	7.01
2	A'	2965	2910	6.19
3	A'	1925	1889	115.68
4	A'	1394	1367	24.39
5	A'	1290	1265	26.08
6	A'	1019	1000	15.47
7	A'	886	870	3.97
8	A'	446	438	4.88
9	A"	3085	3028	0.09
10	A"	1389	1363	16.02
11	A"	900	883	0.91
12	A"	123	121	3.05

Atom	x (Å)	y (Å)	z (Å)
C1	-0.969	-0.634	0.000
C2	0.000	0.494	0.000
O3	1.191	0.442	0.000
H4	-0.464	-1.618	0.000
H5	-1.624	-0.540	0.881
H6	-1.624	-0.540	-0.881

	C1	C2	O3	H4	H5	H6
C1		1.4874	2.4130	1.1053	1.1026	1.1026
C2	1.4874		1.1919	2.1625	2.1180	2.1180
O3	2.4130	1.1919		2.6426	3.1093	3.1093
H4	1.1053	2.1625	2.6426		1.8121	1.8121
H5	1.1026	2.1180	3.1093	1.8121		1.7630
H6	1.1026	2.1180	3.1093	1.8121	1.7630

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	128.148	C2	C1	H4	112.199
C2	C1	H5	108.823	C2	C1	H6	108.823
H4	C1	H5	110.316	H4	C1	H6	110.316
H5	C1	H6	106.165

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

using model chemistry: LSDA/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	-0.509
2	C	0.224
3	O	-0.268
4	H	0.171
5	H	0.191
6	H	0.191

	x	y	z	Total
	-2.078	-1.325	0.000	2.465
CHELPG
AIM
ESP

	x	y	z
x	4.319	0.477	0.000
y	0.477	3.347	0.000
z	0.000	0.000	2.694

<r²>	43.760
(<r²>)^1/2	6.615

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

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

States and conformations

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