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	hartrees
Energy at 0K	-152.352530
Energy at 298.15K	-152.354918
HF Energy	-152.352530
Nuclear repulsion energy	63.644373

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	929	837	1.47
2	A'	515	464	9.10
3	A"	3254	2932	6.75
4	A"	1578	1422	10.70
5	A"	1039	936	0.06
6	A"	122	110	0.00
7	A'	3257	2935	10.79
8	A'	3172	2858	5.79
9	A'	2128	1918	267.03
10	A'	1576	1420	18.95
11	A'	1492	1344	8.56
12	A'	1165	1049	16.63

Atom	x (Å)	y (Å)	z (Å)
C1	-0.948	-0.686	0.000
C2	0.000	0.484	0.000
O3	1.156	0.509	0.000
H4	-0.396	-1.617	0.000
H5	-1.581	-0.621	0.875
H6	-1.581	-0.621	-0.875

	C1	C2	O3	H4	H5	H6
C1		1.5059	2.4203	1.0825	1.0817	1.0817
C2	1.5059		1.1564	2.1379	2.1180	2.1180
O3	2.4203	1.1564		2.6328	3.0880	3.0880
H4	1.0825	2.1379	2.6328		1.7782	1.7782
H5	1.0817	2.1180	3.0880	1.7782		1.7497
H6	1.0817	2.1180	3.0880	1.7782	1.7497

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	130.298	C2	C1	H4	110.301
C2	C1	H5	108.761	C2	C1	H6	108.761
H4	C1	H5	110.501	H4	C1	H6	110.501
H5	C1	H6	107.951

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

using model chemistry: ROHF/cc-pVTZ

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	-0.225
2	C	0.129
3	O	-0.237
4	H	0.111
5	H	0.111
6	H	0.111

	x	y	z	Total
	-2.503	-1.383	0.000	2.860
CHELPG
AIM
ESP

<r²>	43.904
(<r²>)^1/2	6.626

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

using model chemistry: ROHF/cc-pVTZ

States and conformations

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