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	hartrees
Energy at 0K	-152.995271
Energy at 298.15K	-152.997500
HF Energy	-152.995271
Nuclear repulsion energy	62.346091

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3067	3017	9.77
2	A'	2970	2921	8.78
3	A'	1872	1841	109.40
4	A'	1438	1414	21.36
5	A'	1328	1306	14.71
6	A'	1025	1008	15.59
7	A'	847	833	5.78
8	A'	448	441	4.42
9	A"	3075	3024	1.57
10	A"	1432	1409	12.44
11	A"	924	909	0.40
12	A"	117	115	2.04

Atom	x (Å)	y (Å)	z (Å)
C1	-0.978	-0.653	0.000
C2	0.000	0.505	0.000
O3	1.199	0.456	0.000
H4	-0.463	-1.631	0.000
H5	-1.631	-0.565	0.885
H6	-1.631	-0.565	-0.885

	C1	C2	O3	H4	H5	H6
C1		1.5153	2.4436	1.1054	1.1032	1.1032
C2	1.5153		1.2002	2.1851	2.1419	2.1419
O3	2.4436	1.2002		2.6683	3.1362	3.1362
H4	1.1054	2.1851	2.6683		1.8116	1.8116
H5	1.1032	2.1419	3.1362	1.8116		1.7707
H6	1.1032	2.1419	3.1362	1.8116	1.7707

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	127.903	C2	C1	H4	112.027
C2	C1	H5	108.743	C2	C1	H6	108.743
H4	C1	H5	110.214	H4	C1	H6	110.214
H5	C1	H6	106.738

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

using model chemistry: PBEPBEultrafine/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	-0.571
2	C	0.255
3	O	-0.283
4	H	0.191
5	H	0.205
6	H	0.205

	x	y	z	Total
	-1.979	-1.266	0.000	2.349
CHELPG
AIM
ESP

	x	y	z
x	4.324	0.485	0.001
y	0.485	3.311	-0.001
z	0.001	-0.001	2.658

<r²>	44.514
(<r²>)^1/2	6.672

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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