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	hartrees
Energy at 0K	-153.204327
Energy at 298.15K	-153.206593
HF Energy	-153.204327
Nuclear repulsion energy	62.749836

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	862	837	4.35
2	A'	464	450	5.70
3	A"	3125	3032	0.93
4	A"	1420	1378	11.88
5	A"	938	910	0.03
6	A"	115	112	0.73
7	A'	3119	3026	9.19
8	A'	3018	2929	8.73
9	A'	1908	1852	159.80
10	A'	1424	1381	22.80
11	A'	1326	1287	13.64
12	A'	1035	1004	15.38

Atom	x (Å)	y (Å)	z (Å)
C1	-0.970	-0.663	0.000
C2	0.000	0.496	0.000
O3	1.186	0.473	0.000
H4	-0.439	-1.628	0.000
H5	-1.615	-0.575	0.884
H6	-1.615	-0.575	-0.884

	C1	C2	O3	H4	H5	H6
C1		1.5110	2.4366	1.1009	1.0984	1.0984
C2	1.5110		1.1862	2.1682	2.1300	2.1300
O3	2.4366	1.1862		2.6556	3.1186	3.1186
H4	1.1009	2.1682	2.6556		1.8092	1.8092
H5	1.0984	2.1300	3.1186	1.8092		1.7688
H6	1.0984	2.1300	3.1186	1.8092	1.7688

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	128.812	C2	C1	H4	111.260
C2	C1	H5	108.395	C2	C1	H6	108.395
H4	C1	H5	110.701	H4	C1	H6	110.701
H5	C1	H6	107.258

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

using model chemistry: B3LYP/aug-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	0.801
2	C	0.019
3	O	-0.304
4	H	-0.237
5	H	-0.140
6	H	-0.140

	x	y	z	Total
	-2.177	-1.446	0.000	2.614
CHELPG
AIM
ESP

	x	y	z
x	5.353	0.379	0.000
y	0.379	4.709	0.000
z	0.000	0.000	3.642

<r²>	44.710
(<r²>)^1/2	6.687

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

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

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