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	hartrees
Energy at 0K	-153.007182
Energy at 298.15K	-153.009415
HF Energy	-153.007182
Nuclear repulsion energy	62.493213

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3062	3030	8.24
2	A'	2958	2928	8.17
3	A'	1870	1851	108.61
4	A'	1405	1390	19.50
5	A'	1292	1278	11.71
6	A'	1007	997	14.98
7	A'	836	827	5.87
8	A'	442	438	4.24
9	A"	3069	3037	0.79
10	A"	1400	1386	9.67
11	A"	906	896	0.17
12	A"	125	124	1.67

Atom	x (Å)	y (Å)	z (Å)
C1	-0.974	-0.659	0.000
C2	0.000	0.501	0.000
O3	1.194	0.465	0.000
H4	-0.456	-1.634	0.000
H5	-1.625	-0.570	0.884
H6	-1.625	-0.570	-0.884

	C1	C2	O3	H4	H5	H6
C1		1.5148	2.4412	1.1039	1.1017	1.1017
C2	1.5148		1.1941	2.1830	2.1376	2.1376
O3	2.4412	1.1941		2.6687	3.1297	3.1297
H4	1.1039	2.1830	2.6687		1.8115	1.8115
H5	1.1017	2.1376	3.1297	1.8115		1.7685
H6	1.1017	2.1376	3.1297	1.8115	1.7685

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	128.240	C2	C1	H4	111.994
C2	C1	H5	108.533	C2	C1	H6	108.533
H4	C1	H5	110.429	H4	C1	H6	110.429
H5	C1	H6	106.754

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	-0.473
2	C	0.084
3	O	-0.107
4	H	0.154
5	H	0.171
6	H	0.171

	x	y	z	Total
	-1.895	-1.266	0.000	2.279
CHELPG
AIM
ESP

	x	y	z
x	4.429	0.523	0.000
y	0.523	3.596	0.000
z	0.000	0.000	2.898

<r²>	44.373
(<r²>)^1/2	6.661

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

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