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	hartrees
Energy at 0K	-153.147703
Energy at 298.15K	-153.149928
HF Energy	-153.147703
Nuclear repulsion energy	62.713313

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3060	3017	11.82
2	A'	2964	2923	12.08
3	A'	1856	1830	133.27
4	A'	1428	1408	21.02
5	A'	1319	1301	12.15
6	A'	1023	1009	15.51
7	A'	816	805	7.67
8	A'	458	452	4.59
9	A"	3066	3023	2.60
10	A"	1422	1402	9.92
11	A"	926	913	0.00
12	A"	105	104	1.25

Atom	x (Å)	y (Å)	z (Å)
C1	-0.971	-0.662	0.000
C2	0.000	0.501	0.000
O3	1.188	0.467	0.000
H4	-0.446	-1.625	0.000
H5	-1.616	-0.575	0.880
H6	-1.616	-0.575	-0.880

	C1	C2	O3	H4	H5	H6
C1		1.5148	2.4360	1.0969	1.0945	1.0945
C2	1.5148		1.1883	2.1722	2.1318	2.1318
O3	2.4360	1.1883		2.6544	3.1181	3.1181
H4	1.0969	2.1722	2.6544		1.8011	1.8011
H5	1.0945	2.1318	3.1181	1.8011		1.7603
H6	1.0945	2.1318	3.1181	1.8011	1.7603

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	128.536	C2	C1	H4	111.417
C2	C1	H5	108.538	C2	C1	H6	108.538
H4	C1	H5	110.437	H4	C1	H6	110.437
H5	C1	H6	107.356

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

using model chemistry: B97D3/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	-0.198
2	C	0.023
3	O	-0.129
4	H	0.093
5	H	0.106
6	H	0.106

	x	y	z	Total
	-1.995	-1.337	0.000	2.401
CHELPG
AIM
ESP

	x	y	z
x	4.868	0.527	0.000
y	0.527	4.135	0.000
z	0.000	0.000	3.226

<r²>	44.447
(<r²>)^1/2	6.667

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

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