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	hartrees
Energy at 0K	-153.242884
Energy at 298.15K	-153.245156
HF Energy	-153.242884
Nuclear repulsion energy	63.058014

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3107	3004	9.14
2	A'	3018	2917	9.38
3	A'	1927	1863	149.55
4	A'	1458	1410	20.99
5	A'	1357	1312	13.43
6	A'	1050	1015	15.06
7	A'	850	822	5.78
8	A'	469	454	5.18
9	A"	3112	3009	1.44
10	A"	1454	1406	11.19
11	A"	955	923	0.01
12	A"	112	108	0.98

Atom	x (Å)	y (Å)	z (Å)
C1	-0.964	-0.663	0.000
C2	0.000	0.496	0.000
O3	1.179	0.474	0.000
H4	-0.435	-1.619	0.000
H5	-1.606	-0.582	0.877
H6	-1.606	-0.582	-0.877

	C1	C2	O3	H4	H5	H6
C1		1.5077	2.4262	1.0923	1.0899	1.0899
C2	1.5077		1.1793	2.1592	2.1235	2.1235
O3	2.4262	1.1793		2.6431	3.1047	3.1047
H4	1.0923	2.1592	2.6431		1.7932	1.7932
H5	1.0899	2.1235	3.1047	1.7932		1.7545
H6	1.0899	2.1235	3.1047	1.7932	1.7545

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	128.681	C2	C1	H4	111.286
C2	C1	H5	108.598	C2	C1	H6	108.598
H4	C1	H5	110.521	H4	C1	H6	110.521
H5	C1	H6	107.195

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

using model chemistry: B3LYPultrafine/cc-pVTZ

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	-0.234
2	C	0.047
3	O	-0.142
4	H	0.100
5	H	0.115
6	H	0.115

	x	y	z	Total
	-2.074	-1.365	0.000	2.483
CHELPG
AIM
ESP

	x	y	z
x	4.716	0.482	0.001
y	0.482	4.019	-0.001
z	0.001	-0.001	3.175

<r²>	44.235
(<r²>)^1/2	6.651

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

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

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