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	hartrees
Energy at 0K	-153.157923
Energy at 298.15K	-153.160184
HF Energy	-153.157923
Nuclear repulsion energy	63.170453

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3141	3016	9.63
2	A'	3039	2918	8.58
3	A'	1959	1881	154.58
4	A'	1451	1393	22.21
5	A'	1342	1289	17.13
6	A'	1043	1001	15.15
7	A'	867	832	4.45
8	A'	466	447	5.25
9	A"	3146	3021	1.59
10	A"	1448	1390	14.48
11	A"	942	905	0.01
12	A"	108	104	1.43

Atom	x (Å)	y (Å)	z (Å)
C1	-0.962	-0.659	0.000
C2	0.000	0.498	0.000
O3	1.177	0.467	0.000
H4	-0.433	-1.615	0.000
H5	-1.604	-0.576	0.878
H6	-1.604	-0.576	-0.878

	C1	C2	O3	H4	H5	H6
C1		1.5050	2.4177	1.0925	1.0904	1.0904
C2	1.5050		1.1772	2.1568	2.1206	2.1206
O3	2.4177	1.1772		2.6319	3.0971	3.0971
H4	1.0925	2.1568	2.6319		1.7947	1.7947
H5	1.0904	2.1206	3.0971	1.7947		1.7552
H6	1.0904	2.1206	3.0971	1.7947	1.7552

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	128.254	C2	C1	H4	111.271
C2	C1	H5	108.522	C2	C1	H6	108.522
H4	C1	H5	110.603	H4	C1	H6	110.603
H5	C1	H6	107.194

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

using model chemistry: B1B95/6-311G**

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	-0.362
2	C	0.118
3	O	-0.210
4	H	0.143
5	H	0.156
6	H	0.156

	x	y	z	Total
	-2.030	-1.336	0.000	2.430
CHELPG
AIM
ESP

	x	y	z
x	4.412	0.454	0.000
y	0.454	3.596	0.000
z	0.000	0.000	2.836

<r²>	43.922
(<r²>)^1/2	6.627

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

using model chemistry: B1B95/6-311G**

States and conformations

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