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	hartrees
Energy at 0K	-152.302950
Energy at 298.15K	-152.305281
HF Energy	-152.302950
Nuclear repulsion energy	63.382924

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3287	2967	11.77
2	A'	3194	2883	5.82
3	A'	2141	1932	225.60
4	A'	1586	1431	16.66
5	A'	1501	1355	8.57
6	A'	1153	1041	17.47
7	A'	923	833	1.85
8	A'	509	459	9.19
9	A"	3282	2962	7.95
10	A"	1589	1435	10.66
11	A"	1040	939	0.00
12	A"	98	88	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.955	-0.679	0.000
C2	0.000	0.493	0.000
O3	1.165	0.495	0.000
H4	-0.408	-1.615	0.000
H5	-1.590	-0.615	0.876
H6	-1.590	-0.615	-0.876

	C1	C2	O3	H4	H5	H6
C1		1.5119	2.4233	1.0841	1.0837	1.0837
C2	1.5119		1.1647	2.1475	2.1267	2.1267
O3	2.4233	1.1647		2.6325	3.0966	3.0966
H4	1.0841	2.1475	2.6325		1.7789	1.7789
H5	1.0837	2.1267	3.0966	1.7789		1.7514
H6	1.0837	2.1267	3.0966	1.7789	1.7514

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	129.291	C2	C1	H4	110.549
C2	C1	H5	108.920	C2	C1	H6	108.920
H4	C1	H5	110.290	H4	C1	H6	110.290
H5	C1	H6	107.808

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

using model chemistry: HF/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	-0.432
2	C	0.367
3	O	-0.412
4	H	0.160
5	H	0.158
6	H	0.158

	x	y	z	Total
	-2.529	-1.272	0.000	2.831
CHELPG
AIM
ESP

	x	y	z
x	3.952	0.311	0.000
y	0.311	2.994	0.000
z	0.000	0.000	2.561

<r²>	43.990
(<r²>)^1/2	6.632

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

using model chemistry: HF/6-31G**

States and conformations

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