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	hartrees
Energy at 0K	-152.146614
Energy at 298.15K	-152.148847
HF Energy	-152.146614
Nuclear repulsion energy	61.622426

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3055	3027	8.94
2	A'	2962	2935	8.79
3	A'	1771	1755	69.46
4	A'	1472	1459	28.26
5	A'	1360	1348	26.32
6	A'	1028	1018	15.38
7	A'	794	787	7.62
8	A'	417	413	2.96
9	A"	3063	3035	0.56
10	A"	1472	1459	18.05
11	A"	962	953	1.61
12	A"	131	130	4.11

Atom	x (Å)	y (Å)	z (Å)
C1	-0.996	-0.666	0.000
C2	0.000	0.488	0.000
O3	1.220	0.481	0.000
H4	-0.500	-1.655	0.000
H5	-1.643	-0.563	0.889
H6	-1.643	-0.563	-0.889

	C1	C2	O3	H4	H5	H6
C1		1.5242	2.4947	1.1061	1.1042	1.1042
C2	1.5242		1.2199	2.2003	2.1432	2.1432
O3	2.4947	1.2199		2.7418	3.1740	3.1740
H4	1.1061	2.2003	2.7418		1.8132	1.8132
H5	1.1042	2.1432	3.1740	1.8132		1.7777
H6	1.1042	2.1432	3.1740	1.8132	1.7777

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	130.446	C2	C1	H4	112.576
C2	C1	H5	108.195	C2	C1	H6	108.195
H4	C1	H5	110.239	H4	C1	H6	110.239
H5	C1	H6	107.217

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

using model chemistry: PBEPBE/3-21G

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	-0.726
2	C	0.328
3	O	-0.351
4	H	0.236
5	H	0.256
6	H	0.256

	x	y	z	Total
	-1.938	-1.407	0.000	2.394
CHELPG
AIM
ESP

	x	y	z
x	4.021	0.515	0.000
y	0.515	2.972	0.000
z	0.000	0.000	2.388

<r²>	45.630
(<r²>)^1/2	6.755

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

using model chemistry: PBEPBE/3-21G

States and conformations

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