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	hartrees
Energy at 0K	-153.226768
Energy at 298.15K	-153.229028
HF Energy	-153.226768
Nuclear repulsion energy	62.936227

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	845	817	5.54
2	A'	467	452	5.13
3	A"	3114	3011	2.57
4	A"	1455	1406	13.79
5	A"	952	920	0.00
6	A"	109	106	1.25
7	A'	3109	3005	10.68
8	A'	3016	2916	10.80
9	A'	1932	1868	150.88
10	A'	1458	1409	21.56
11	A'	1353	1308	15.85
12	A'	1045	1010	14.62

Atom	x (Å)	y (Å)	z (Å)
C1	-0.965	-0.666	0.000
C2	0.000	0.500	0.000
O3	1.180	0.474	0.000
H4	-0.431	-1.622	0.000
H5	-1.608	-0.587	0.880
H6	-1.608	-0.587	-0.880

	C1	C2	O3	H4	H5	H6
C1		1.5143	2.4293	1.0946	1.0922	1.0922
C2	1.5143		1.1800	2.1654	2.1311	2.1311
O3	2.4293	1.1800		2.6433	3.1097	3.1097
H4	1.0946	2.1654	2.6433		1.7971	1.7971
H5	1.0922	2.1311	3.1097	1.7971		1.7592
H6	1.0922	2.1311	3.1097	1.7971	1.7592

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	128.325	C2	C1	H4	111.182
C2	C1	H5	108.606	C2	C1	H6	108.606
H4	C1	H5	110.526	H4	C1	H6	110.526
H5	C1	H6	107.281

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

using model chemistry: B3LYP/6-311G**

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	-0.314
2	C	0.111
3	O	-0.206
4	H	0.128
5	H	0.140
6	H	0.140

	x	y	z	Total
	-2.026	-1.322	0.000	2.419
CHELPG
AIM
ESP

	x	y	z
x	4.445	0.467	0.000
y	0.467	3.644	0.000
z	0.000	0.000	2.858

<r²>	44.318
(<r²>)^1/2	6.657

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

using model chemistry: B3LYP/6-311G**

States and conformations

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