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	hartrees
Energy at 0K	-153.179833
Energy at 298.15K	-153.182084
HF Energy	-153.179833
Nuclear repulsion energy	62.666066

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	855	821	5.00
2	A'	463	445	5.32
3	A"	3137	3012	3.25
4	A"	1485	1426	11.17
5	A"	963	924	0.11
6	A"	109	105	1.16
7	A'	3133	3009	10.27
8	A'	3043	2923	7.12
9	A'	1939	1862	122.85
10	A'	1488	1429	18.93
11	A'	1382	1327	11.01
12	A'	1059	1017	15.87

Atom	x (Å)	y (Å)	z (Å)
C1	-0.971	-0.661	0.000
C2	0.000	0.505	0.000
O3	1.188	0.465	0.000
H4	-0.445	-1.623	0.000
H5	-1.617	-0.582	0.881
H6	-1.617	-0.582	-0.881

	C1	C2	O3	H4	H5	H6
C1		1.5175	2.4357	1.0967	1.0951	1.0951
C2	1.5175		1.1891	2.1742	2.1379	2.1379
O3	2.4357	1.1891		2.6514	3.1209	3.1209
H4	1.0967	2.1742	2.6514		1.7982	1.7982
H5	1.0951	2.1379	3.1209	1.7982		1.7627
H6	1.0951	2.1379	3.1209	1.7982	1.7627

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	127.884	C2	C1	H4	111.531
C2	C1	H5	108.754	C2	C1	H6	108.754
H4	C1	H5	110.249	H4	C1	H6	110.249
H5	C1	H6	107.183

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

using model chemistry: B3LYP/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	-0.525
2	C	0.274
3	O	-0.311
4	H	0.181
5	H	0.190
6	H	0.190

	x	y	z	Total
	-2.070	-1.268	0.000	2.428
CHELPG
AIM
ESP

	x	y	z
x	4.175	0.423	0.000
y	0.423	3.172	0.000
z	0.000	0.000	2.611

<r²>	44.291
(<r²>)^1/2	6.655

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

using model chemistry: B3LYP/6-31G*

States and conformations

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