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	hartrees
Energy at 0K	-153.158413
Energy at 298.15K	-153.160678
HF Energy	-153.158413
Nuclear repulsion energy	63.041746

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3127	3011	11.62
2	A'	3030	2917	11.12
3	A'	1952	1879	155.17
4	A'	1470	1415	25.10
5	A'	1363	1312	19.58
6	A'	1055	1016	14.79
7	A'	868	836	4.57
8	A'	468	450	5.04
9	A"	3133	3016	2.84
10	A"	1463	1408	16.12
11	A"	955	920	0.06
12	A"	109	105	1.46

Atom	x (Å)	y (Å)	z (Å)
C1	-0.963	-0.662	0.000
C2	0.000	0.496	0.000
O3	1.179	0.474	0.000
H4	-0.437	-1.623	0.000
H5	-1.609	-0.584	0.878
H6	-1.609	-0.584	-0.878

	C1	C2	O3	H4	H5	H6
C1		1.5061	2.4248	1.0950	1.0928	1.0928
C2	1.5061		1.1792	2.1630	2.1272	2.1272
O3	2.4248	1.1792		2.6471	3.1083	3.1083
H4	1.0950	2.1630	2.6471		1.7952	1.7952
H5	1.0928	2.1272	3.1083	1.7952		1.7565
H6	1.0928	2.1272	3.1083	1.7952	1.7565

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	128.692	C2	C1	H4	111.539
C2	C1	H5	108.824	C2	C1	H6	108.824
H4	C1	H5	110.280	H4	C1	H6	110.280
H5	C1	H6	106.966

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

using model chemistry: B3PW91/6-311G*

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	-0.721
2	C	0.187
3	O	-0.218
4	H	0.241
5	H	0.256
6	H	0.256

	x	y	z	Total
	-2.059	-1.341	0.000	2.457
CHELPG
AIM
ESP

	x	y	z
x	4.393	0.453	0.000
y	0.453	3.567	0.000
z	0.000	0.000	2.801

<r²>	44.135
(<r²>)^1/2	6.643

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

using model chemistry: B3PW91/6-311G*

States and conformations

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