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	hartrees
Energy at 0K	-153.068547
Energy at 298.15K	-153.070839
HF Energy	-153.068547
Nuclear repulsion energy	62.295165

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3149	3016	9.51
2	A'	3047	2918	6.29
3	A'	1849	1771	113.57
4	A'	1500	1437	28.24
5	A'	1417	1357	27.00
6	A'	1087	1041	17.73
7	A'	895	857	3.18
8	A'	462	443	5.37
9	A"	3155	3022	1.46
10	A"	1497	1434	19.78
11	A"	992	950	0.86
12	A"	116	111	1.96

Atom	x (Å)	y (Å)	z (Å)
C1	-0.987	-0.645	0.000
C2	0.000	0.488	0.000
O3	1.210	0.459	0.000
H4	-0.494	-1.624	0.000
H5	-1.632	-0.554	0.880
H6	-1.632	-0.554	-0.880

	C1	C2	O3	H4	H5	H6
C1		1.5023	2.4591	1.0966	1.0950	1.0950
C2	1.5023		1.2105	2.1688	2.1268	2.1268
O3	2.4591	1.2105		2.6916	3.1432	3.1432
H4	1.0966	2.1688	2.6916		1.7934	1.7934
H5	1.0950	2.1268	3.1432	1.7934		1.7606
H6	1.0950	2.1268	3.1432	1.7934	1.7606

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	129.741	C2	C1	H4	112.186
C2	C1	H5	108.931	C2	C1	H6	108.931
H4	C1	H5	109.820	H4	C1	H6	109.820
H5	C1	H6	107.009

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

using model chemistry: B3PW91/6-31G

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	-0.588
2	C	0.301
3	O	-0.343
4	H	0.201
5	H	0.215
6	H	0.215

	x	y	z	Total
	-2.482	-1.485	0.000	2.892
CHELPG
AIM
ESP

	x	y	z
x	4.266	0.402	0.000
y	0.402	3.016	0.000
z	0.000	0.000	2.505

<r²>	44.872
(<r²>)^1/2	6.699

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

using model chemistry: B3PW91/6-31G

States and conformations

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