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	hartrees
Energy at 0K	-152.298601
Energy at 298.15K	-152.300954
HF Energy	-152.298601
Nuclear repulsion energy	63.412060

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	938	801	1.12
2	A'	512	437	9.56
3	A"	3283	2806	7.69
4	A"	1589	1358	10.88
5	A"	1040	889	0.00
6	A"	107	91	0.01
7	A'	3291	2813	10.46
8	A'	3197	2732	4.93
9	A'	2153	1840	240.64
10	A'	1586	1355	16.58
11	A'	1504	1285	9.09
12	A'	1166	996	16.71

Atom	x (Å)	y (Å)	z (Å)
C1	-0.955	-0.680	0.000
C2	0.000	0.490	0.000
O3	1.164	0.499	0.000
H4	-0.405	-1.614	0.000
H5	-1.590	-0.616	0.876
H6	-1.590	-0.616	-0.876

	C1	C2	O3	H4	H5	H6
C1		1.5096	2.4245	1.0839	1.0836	1.0836
C2	1.5096		1.1642	2.1423	2.1253	2.1253
O3	2.4245	1.1642		2.6318	3.0974	3.0974
H4	1.0839	2.1423	2.6318		1.7792	1.7792
H5	1.0836	2.1253	3.0974	1.7792		1.7517
H6	1.0836	2.1253	3.0974	1.7792	1.7517

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	129.674	C2	C1	H4	110.305
C2	C1	H5	108.976	C2	C1	H6	108.976
H4	C1	H5	110.338	H4	C1	H6	110.338
H5	C1	H6	107.850

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

using model chemistry: ROHF/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	-0.431
2	C	0.375
3	O	-0.422
4	H	0.161
5	H	0.159
6	H	0.159

	x	y	z	Total
	-2.584	-1.265	0.000	2.877
CHELPG
AIM
ESP

<r²>	43.987
(<r²>)^1/2	6.632

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

using model chemistry: ROHF/6-31G**

States and conformations

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