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	hartrees
Energy at 0K	-152.285123
Energy at 298.15K	-152.287403
HF Energy	-152.285123
Nuclear repulsion energy	62.247140

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3157	3013	6.38
2	A'	3066	2927	4.33
3	A'	1876	1791	87.74
4	A'	1521	1452	28.68
5	A'	1421	1356	30.36
6	A'	1074	1026	16.54
7	A'	838	800	5.72
8	A'	438	419	4.01
9	A"	3160	3016	0.25
10	A"	1523	1454	20.49
11	A"	1003	957	1.74
12	A"	126	120	3.01

Atom	x (Å)	y (Å)	z (Å)
C1	-0.984	-0.667	0.000
C2	0.000	0.480	0.000
O3	1.204	0.489	0.000
H4	-0.483	-1.641	0.000
H5	-1.625	-0.572	0.882
H6	-1.625	-0.572	-0.882

	C1	C2	O3	H4	H5	H6
C1		1.5109	2.4747	1.0952	1.0943	1.0943
C2	1.5109		1.2044	2.1755	2.1269	2.1269
O3	2.4747	1.2044		2.7179	3.1476	3.1476
H4	1.0952	2.1755	2.7179		1.7955	1.7955
H5	1.0943	2.1269	3.1476	1.7955		1.7635
H6	1.0943	2.1269	3.1476	1.7955	1.7635

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	131.064	C2	C1	H4	112.198
C2	C1	H5	108.392	C2	C1	H6	108.392
H4	C1	H5	110.173	H4	C1	H6	110.173
H5	C1	H6	107.367

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

using model chemistry: mPW1PW91/3-21G

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	-0.766
2	C	0.370
3	O	-0.395
4	H	0.253
5	H	0.269
6	H	0.269

	x	y	z	Total
	-2.148	-1.455	0.000	2.594
CHELPG
AIM
ESP

	x	y	z
x	3.880	0.435	0.000
y	0.435	2.819	0.000
z	0.000	0.000	2.333

<r²>	45.047
(<r²>)^1/2	6.712

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

using model chemistry: mPW1PW91/3-21G

States and conformations

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