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	hartrees
Energy at 0K	-152.941045
Energy at 298.15K	-152.936117
HF Energy	-152.298407
Nuclear repulsion energy	63.377655

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3293	3293	12.26
2	A	3290	3290	7.82
3	A	3199	3199	6.20
4	A	2141	2141	242.03
5	A	1596	1596	9.96
6	A	1595	1595	17.00
7	A	1501	1501	7.37
8	A	1154	1154	17.63
9	A	1040	1040	0.00
10	A	918	918	1.72
11	A	506	506	8.63
12	A	106	106	0.00

Atom	x (Å)	y (Å)	z (Å)
H1	-1.173	1.176	-0.063
H2	-1.659	-0.233	0.912
H3	-1.709	-0.337	-0.838
C4	-1.168	0.093	-0.001
C5	0.254	-0.423	-0.001
O6	1.253	0.171	0.000

	H1	H2	H3	C4	C5	O6
H1		1.7808	1.7830	1.0849	2.1442	2.6261
H2	1.7808		1.7539	1.0865	2.1280	3.0771
H3	1.7830	1.7539		1.0858	2.1355	3.1194
C4	1.0849	1.0865	1.0858		1.5124	2.4213
C5	2.1442	2.1280	2.1355	1.5124		1.1619
O6	2.6261	3.0771	3.1194	2.4213	1.1619

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	60.581	C2	C1	H4	34.933
C2	C1	H5	64.892	C2	C1	H6	86.328
H4	C1	H5	41.454	H4	C1	H6	67.175
H5	C1	H6	25.743

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

using model chemistry: CBS-Q

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

using model chemistry: CBS-Q

States and conformations

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