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	hartrees
Energy at 0K	-28.371812
Energy at 298.15K	-28.374126
HF Energy	-28.371812
Nuclear repulsion energy	34.398281

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	927	832	0.99
2	A'	498	447	9.01
3	A"	3329	2989	21.54
4	A"	1589	1427	11.78
5	A"	1036	930	0.34
6	A"	96	87	0.01
7	A'	3332	2992	25.73
8	A'	3238	2908	14.57
9	A'	2116	1900	275.48
10	A'	1588	1426	18.23
11	A'	1500	1347	4.26
12	A'	1152	1035	17.61

Atom	x (Å)	y (Å)	z (Å)
C1	-0.911	-0.695	0.000
C2	0.000	0.537	0.000
O3	1.176	0.591	0.000
H4	-0.313	-1.606	0.000
H5	-1.549	-0.654	0.882
H6	-1.549	-0.654	-0.882

	C1	C2	O3	H4	H5	H6
C1		1.5319	2.4514	1.0898	1.0894	1.0894
C2	1.5319		1.1770	2.1655	2.1437	2.1437
O3	2.4514	1.1770		2.6545	3.1230	3.1230
H4	1.0898	2.1655	2.6545		1.7918	1.7918
H5	1.0894	2.1437	3.1230	1.7918		1.7646
H6	1.0894	2.1437	3.1230	1.7918	1.7646

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	129.161	C2	C1	H4	110.239
C2	C1	H5	108.556	C2	C1	H6	108.556
H4	C1	H5	110.620	H4	C1	H6	110.620
H5	C1	H6	108.179

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

using model chemistry: HF/CEP-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	-0.186
2	C	-0.110
3	O	-0.123
4	H	0.146
5	H	0.137
6	H	0.137

	x	y	z	Total
	-2.519	-1.567	0.000	2.967
CHELPG
AIM
ESP

	x	y	z
x	3.993	0.359	0.000
y	0.359	3.175	0.000
z	0.000	0.000	2.600

<r²>	38.159
(<r²>)^1/2	6.177

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

using model chemistry: HF/CEP-31G*

States and conformations

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