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	hartrees
Energy at 0K	-151.134715
Energy at 298.15K	-151.136857
HF Energy	-151.134715
Nuclear repulsion energy	61.136909

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3486	3085	0.91
2	A'	3309	2928	1.59
3	A'	1927	1706	14.46
4	A'	1649	1459	12.17
5	A'	1506	1333	3.98
6	A'	1115	986	10.84
7	A'	906	802	4.16
8	A'	455	403	3.19
9	A"	3490	3088	0.99
10	A"	1645	1456	7.13
11	A"	1024	906	1.33
12	A"	95	84	1.42

Atom	x (Å)	y (Å)	z (Å)
C1	-1.006	-0.654	0.000
C2	0.000	0.535	0.000
O3	1.229	0.437	0.000
H4	-0.499	-1.634	0.000
H5	-1.649	-0.574	0.890
H6	-1.649	-0.574	-0.890

	C1	C2	O3	H4	H5	H6
C1		1.5581	2.4880	1.1025	1.1013	1.1013
C2	1.5581		1.2333	2.2255	2.1780	2.1780
O3	2.4880	1.2333		2.6975	3.1785	3.1785
H4	1.1025	2.2255	2.6975		1.7994	1.7994
H5	1.1013	2.1780	3.1785	1.7994		1.7809
H6	1.1013	2.1780	3.1785	1.7994	1.7809

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	125.669	C2	C1	H4	112.401
C2	C1	H5	108.746	C2	C1	H6	108.746
H4	C1	H5	109.467	H4	C1	H6	109.467
H5	C1	H6	107.907

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

using model chemistry: B3PW91/STO-3G

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	-0.254
2	C	0.093
3	O	-0.135
4	H	0.094
5	H	0.101
6	H	0.101

	x	y	z	Total
	-1.198	-0.977	0.000	1.545
CHELPG
AIM
ESP

	x	y	z
x	2.494	0.269	0.000
y	0.269	1.488	0.000
z	0.000	0.000	1.267

<r²>	44.818
(<r²>)^1/2	6.695

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

using model chemistry: B3PW91/STO-3G

States and conformations

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