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	hartrees
Energy at 0K	-153.006526
Energy at 298.15K	-153.008764
HF Energy	-153.006526
Nuclear repulsion energy	62.360335

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3060	3042	8.48
2	A'	2946	2929	12.00
3	A'	1863	1853	129.78
4	A'	1373	1365	21.43
5	A'	1272	1265	13.23
6	A'	998	993	14.11
7	A'	847	842	4.73
8	A'	445	442	3.72
9	A"	3070	3052	0.31
10	A"	1369	1361	11.64
11	A"	897	892	0.08
12	A"	127	126	2.39

Atom	x (Å)	y (Å)	z (Å)
C1	-0.977	-0.654	0.000
C2	0.000	0.501	0.000
O3	1.197	0.459	0.000
H4	-0.455	-1.636	0.000
H5	-1.632	-0.562	0.890
H6	-1.632	-0.562	-0.890

	C1	C2	O3	H4	H5	H6
C1		1.5130	2.4425	1.1117	1.1086	1.1086
C2	1.5130		1.1980	2.1849	2.1411	2.1411
O3	2.4425	1.1980		2.6680	3.1365	3.1365
H4	1.1117	2.1849	2.6680		1.8248	1.8248
H5	1.1086	2.1411	3.1365	1.8248		1.7793
H6	1.1086	2.1411	3.1365	1.8248	1.7793

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	128.200	C2	C1	H4	111.789
C2	C1	H5	108.532	C2	C1	H6	108.532
H4	C1	H5	110.543	H4	C1	H6	110.543
H5	C1	H6	106.737

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

using model chemistry: PBEPBE/cc-pVDZ

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	-0.066
2	C	-0.049
3	O	-0.088
4	H	0.053
5	H	0.075
6	H	0.075

	x	y	z	Total
	-1.846	-1.250	0.000	2.230
CHELPG
AIM
ESP

	x	y	z
x	4.465	0.556	0.000
y	0.556	3.683	0.000
z	0.000	0.000	2.802

<r²>	44.590
(<r²>)^1/2	6.678

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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