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	hartrees
Energy at 0K	-153.085961
Energy at 298.15K	-153.088177
HF Energy	-153.085961
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3075	3015	13.80
2	A'	2980	2921	10.36
3	A'	1866	1829	112.13
4	A'	1459	1431	19.55
5	A'	1347	1321	10.82
6	A'	1034	1014	16.12
7	A'	822	806	6.98
8	A'	454	445	4.78
9	A"	3080	3020	4.83
10	A"	1455	1426	10.61
11	A"	937	918	0.21
12	A"	107	104	1.46

Atom	x (Å)	y (Å)	z (Å)
C1	-0.978	-0.658	0.000
C2	0.000	0.510	0.000
O3	1.197	0.459	0.000
H4	-0.456	-1.628	0.000
H5	-1.626	-0.575	0.884
H6	-1.626	-0.575	-0.884

	C1	C2	O3	H4	H5	H6
C1		1.5236	2.4449	1.1014	1.0996	1.0996
C2	1.5236		1.1980	2.1862	2.1456	2.1456
O3	2.4449	1.1980		2.6620	3.1337	3.1337
H4	1.1014	2.1862	2.6620		1.8058	1.8058
H5	1.0996	2.1456	3.1337	1.8058		1.7683
H6	1.0996	2.1456	3.1337	1.8058	1.7683

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	128.103	C2	C1	H4	111.772
C2	C1	H5	108.676	C2	C1	H6	108.676
H4	C1	H5	110.160	H4	C1	H6	110.160
H5	C1	H6	107.271

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

using model chemistry: B97D3/6-31G*

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	-0.536
2	C	0.259
3	O	-0.295
4	H	0.183
5	H	0.194
6	H	0.194

	x	y	z	Total
	-2.008	-1.251	0.000	2.366
CHELPG
AIM
ESP

	x	y	z
x	4.306	0.468	0.000
y	0.468	3.292	0.000
z	0.000	0.000	2.654

<r²>	44.517
(<r²>)^1/2	6.672

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

using model chemistry: B97D3/6-31G*

States and conformations

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