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	hartrees
Energy at 0K	-153.126727
Energy at 298.15K	-153.128972
HF Energy	-153.126727
Nuclear repulsion energy	62.989582

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3157	3020	7.47
2	A'	3051	2919	6.60
3	A'	1955	1871	169.97
4	A'	1455	1391	24.60
5	A'	1353	1294	18.60
6	A'	1048	1003	16.93
7	A'	878	840	4.17
8	A'	466	446	5.96
9	A"	3163	3025	0.32
10	A"	1451	1388	16.53
11	A"	946	905	0.00
12	A"	100	96	1.23

Atom	x (Å)	y (Å)	z (Å)
C1	-0.968	-0.655	0.000
C2	0.000	0.495	0.000
O3	1.184	0.463	0.000
H4	-0.446	-1.616	0.000
H5	-1.611	-0.567	0.879
H6	-1.611	-0.567	-0.879

	C1	C2	O3	H4	H5	H6
C1		1.5030	2.4252	1.0941	1.0920	1.0920
C2	1.5030		1.1848	2.1584	2.1201	2.1201
O3	2.4252	1.1848		2.6429	3.1057	3.1057
H4	1.0941	2.1584	2.6429		1.7966	1.7966
H5	1.0920	2.1201	3.1057	1.7966		1.7571
H6	1.0920	2.1201	3.1057	1.7966	1.7571

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	128.544	C2	C1	H4	111.447
C2	C1	H5	108.534	C2	C1	H6	108.534
H4	C1	H5	110.532	H4	C1	H6	110.532
H5	C1	H6	107.130

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

using model chemistry: B1B95/6-31+G**

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	-0.390
2	C	0.075
3	O	-0.275
4	H	0.191
5	H	0.199
6	H	0.199

	x	y	z	Total
	-2.231	-1.484	0.000	2.679
CHELPG
AIM
ESP

	x	y	z
x	4.981	0.327	0.000
y	0.327	4.101	0.000
z	0.000	0.000	3.201

<r²>	44.300
(<r²>)^1/2	6.656

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

using model chemistry: B1B95/6-31+G**

States and conformations

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