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	hartrees
Energy at 0K	-153.119202
Energy at 298.15K	-153.121460
HF Energy	-153.119202
Nuclear repulsion energy	62.787944

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3149	3013	8.79
2	A'	3052	2920	6.10
3	A'	1956	1872	129.41
4	A'	1482	1417	20.93
5	A'	1377	1317	15.08
6	A'	1061	1015	16.18
7	A'	873	835	4.61
8	A'	464	444	5.36
9	A"	3153	3017	1.95
10	A"	1478	1414	13.18
11	A"	958	916	0.32
12	A"	110	105	1.32

Atom	x (Å)	y (Å)	z (Å)
C1	-0.970	-0.657	0.000
C2	0.000	0.500	0.000
O3	1.187	0.465	0.000
H4	-0.448	-1.622	0.000
H5	-1.616	-0.576	0.881
H6	-1.616	-0.576	-0.881

	C1	C2	O3	H4	H5	H6
C1		1.5100	2.4315	1.0966	1.0951	1.0951
C2	1.5100		1.1878	2.1690	2.1314	2.1314
O3	2.4315	1.1878		2.6515	3.1167	3.1167
H4	1.0966	2.1690	2.6515		1.7979	1.7979
H5	1.0951	2.1314	3.1167	1.7979		1.7612
H6	1.0951	2.1314	3.1167	1.7979	1.7612

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	128.260	C2	C1	H4	111.654
C2	C1	H5	108.760	C2	C1	H6	108.760
H4	C1	H5	110.238	H4	C1	H6	110.238
H5	C1	H6	107.060

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

using model chemistry: B3PW91/6-31G*

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	-0.603
2	C	0.285
3	O	-0.316
4	H	0.205
5	H	0.214
6	H	0.214

	x	y	z	Total
	-2.108	-1.292	0.000	2.473
CHELPG
AIM
ESP

	x	y	z
x	4.188	0.419	0.000
y	0.419	3.179	0.000
z	0.000	0.000	2.616

<r²>	44.113
(<r²>)^1/2	6.642

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

using model chemistry: B3PW91/6-31G*

States and conformations

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