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	hartrees
Energy at 0K	-152.219628
Energy at 298.15K	-152.222000
HF Energy	-152.219628
Nuclear repulsion energy	62.968729

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	963	862	0.33
2	A'	508	455	11.72
3	A"	3293	2948	3.71
4	A"	1618	1448	18.85
5	A"	1089	975	0.37
6	A"	108	97	0.00
7	A'	3297	2952	6.72
8	A'	3204	2869	3.38
9	A'	2026	1814	208.99
10	A'	1618	1448	26.51
11	A'	1556	1393	21.09
12	A'	1201	1076	17.94

Atom	x (Å)	y (Å)	z (Å)
C1	-0.972	-0.664	0.000
C2	0.000	0.475	0.000
O3	1.187	0.492	0.000
H4	-0.453	-1.614	0.000
H5	-1.607	-0.594	0.874
H6	-1.607	-0.594	-0.874

	C1	C2	O3	H4	H5	H6
C1		1.4976	2.4489	1.0826	1.0822	1.0822
C2	1.4976		1.1873	2.1384	2.1182	2.1182
O3	2.4489	1.1873		2.6698	3.1219	3.1219
H4	1.0826	2.1384	2.6698		1.7707	1.7707
H5	1.0822	2.1182	3.1219	1.7707		1.7474
H6	1.0822	2.1182	3.1219	1.7707	1.7474

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	131.255	C2	C1	H4	110.927
C2	C1	H5	109.330	C2	C1	H6	109.330
H4	C1	H5	109.760	H4	C1	H6	109.760
H5	C1	H6	107.668

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

using model chemistry: ROHF/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	-0.579
2	C	0.428
3	O	-0.477
4	H	0.208
5	H	0.209
6	H	0.209

	x	y	z	Total
	-3.091	-1.467	0.000	3.422
CHELPG
AIM
ESP

<r²>	44.737
(<r²>)^1/2	6.689

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

using model chemistry: ROHF/6-31G

States and conformations

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