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	hartrees
Energy at 0K	-152.363885
Energy at 298.15K	-152.366243
HF Energy	-152.363885
Nuclear repulsion energy	63.634104

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3259	2954	11.62
2	A'	3173	2876	6.83
3	A'	2116	1918	256.57
4	A'	1576	1428	19.27
5	A'	1489	1350	7.76
6	A'	1152	1044	17.75
7	A'	911	826	2.21
8	A'	511	463	8.92
9	A"	3258	2953	6.45
10	A"	1579	1431	10.85
11	A"	1039	942	0.09
12	A"	112	102	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.949	-0.685	0.000
C2	0.000	0.488	0.000
O3	1.156	0.505	0.000
H4	-0.397	-1.616	0.000
H5	-1.581	-0.619	0.875
H6	-1.581	-0.619	-0.875

	C1	C2	O3	H4	H5	H6
C1		1.5081	2.4177	1.0822	1.0816	1.0816
C2	1.5081		1.1564	2.1408	2.1191	2.1191
O3	2.4177	1.1564		2.6286	3.0858	3.0858
H4	1.0822	2.1408	2.6286		1.7780	1.7780
H5	1.0816	2.1191	3.0858	1.7780		1.7497
H6	1.0816	2.1191	3.0858	1.7780	1.7497

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	129.813	C2	C1	H4	110.388
C2	C1	H5	108.703	C2	C1	H6	108.703
H4	C1	H5	110.508	H4	C1	H6	110.508
H5	C1	H6	107.963

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

using model chemistry: HF/Def2TZVPP

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	-0.110
2	C	0.175
3	O	-0.308
4	H	0.084
5	H	0.080
6	H	0.080

	x	y	z	Total
	-2.473	-1.437	0.000	2.860
CHELPG
AIM
ESP

	x	y	z
x	4.445	0.303	0.000
y	0.303	3.683	0.000
z	0.000	0.000	3.081

<r²>	43.948
(<r²>)^1/2	6.629

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

using model chemistry: HF/Def2TZVPP

States and conformations

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