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	hartrees
Energy at 0K	-151.435264
Energy at 298.15K	-151.437617
HF Energy	-151.435264
Nuclear repulsion energy	62.787839

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	875	794	2.15
2	A'	481	436	8.26
3	A"	3286	2980	1.65
4	A"	1632	1480	18.58
5	A"	1085	984	0.88
6	A"	121	110	0.22
7	A'	3290	2984	4.54
8	A'	3210	2911	2.25
9	A'	2052	1861	157.54
10	A'	1628	1476	25.63
11	A'	1544	1400	24.48
12	A'	1171	1062	18.17

Atom	x (Å)	y (Å)	z (Å)
C1	-0.968	-0.691	0.000
C2	0.000	0.472	0.000
O3	1.181	0.523	0.000
H4	-0.440	-1.636	0.000
H5	-1.600	-0.618	0.876
H6	-1.600	-0.618	-0.876

	C1	C2	O3	H4	H5	H6
C1		1.5131	2.4692	1.0827	1.0826	1.0826
C2	1.5131		1.1825	2.1528	2.1248	2.1248
O3	2.4692	1.1825		2.7002	3.1316	3.1316
H4	1.0827	2.1528	2.7002		1.7751	1.7751
H5	1.0826	2.1248	3.1316	1.7751		1.7522
H6	1.0826	2.1248	3.1316	1.7751	1.7522

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	132.309	C2	C1	H4	110.976
C2	C1	H5	108.748	C2	C1	H6	108.748
H4	C1	H5	110.127	H4	C1	H6	110.127
H5	C1	H6	108.045

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

using model chemistry: ROHF/3-21G

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	-0.738
2	C	0.480
3	O	-0.512
4	H	0.254
5	H	0.258
6	H	0.258

	x	y	z	Total
	-2.659	-1.453	0.000	3.031
CHELPG
AIM
ESP

<r²>	45.023
(<r²>)^1/2	6.710

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

using model chemistry: ROHF/3-21G

States and conformations

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