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	hartrees
Energy at 0K	-151.155159
Energy at 298.15K	-151.157312
HF Energy	-151.155159
Nuclear repulsion energy	61.299817

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3514	3089	0.91
2	A'	3335	2931	1.73
3	A'	1956	1719	15.44
4	A'	1659	1458	12.21
5	A'	1518	1334	4.08
6	A'	1125	989	10.79
7	A'	921	809	3.74
8	A'	459	403	3.35
9	A"	3517	3091	1.26
10	A"	1655	1455	7.26
11	A"	1032	907	1.32
12	A"	94	83	1.34

Atom	x (Å)	y (Å)	z (Å)
C1	-1.003	-0.654	0.000
C2	0.000	0.532	0.000
O3	1.226	0.439	0.000
H4	-0.496	-1.631	0.000
H5	-1.645	-0.574	0.889
H6	-1.645	-0.574	-0.889

	C1	C2	O3	H4	H5	H6
C1		1.5534	2.4825	1.1005	1.0994	1.0994
C2	1.5534		1.2294	2.2189	2.1728	2.1728
O3	2.4825	1.2294		2.6922	3.1717	3.1717
H4	1.1005	2.2189	2.6922		1.7962	1.7962
H5	1.0994	2.1728	3.1717	1.7962		1.7779
H6	1.0994	2.1728	3.1717	1.7962	1.7779

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	125.880	C2	C1	H4	112.331
C2	C1	H5	108.775	C2	C1	H6	108.775
H4	C1	H5	109.467	H4	C1	H6	109.467
H5	C1	H6	107.921

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

using model chemistry: mPW1PW91/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	-0.256
2	C	0.097
3	O	-0.139
4	H	0.095
5	H	0.102
6	H	0.102

	x	y	z	Total
	-1.227	-0.976	0.000	1.568
CHELPG
AIM
ESP

	x	y	z
x	2.478	0.257	0.000
y	0.257	1.476	0.000
z	0.000	0.000	1.261

<r²>	44.660
(<r²>)^1/2	6.683

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

using model chemistry: mPW1PW91/STO-3G

States and conformations

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