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	hartrees
Energy at 0K	-152.262060
Energy at 298.15K	-152.264330
HF Energy	-152.262060
Nuclear repulsion energy	62.237234

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3151	3015	6.93
2	A'	3060	2928	4.55
3	A'	1862	1782	84.39
4	A'	1515	1450	27.28
5	A'	1411	1350	28.21
6	A'	1066	1019	16.61
7	A'	824	788	6.14
8	A'	435	416	3.87
9	A"	3155	3018	0.39
10	A"	1517	1451	19.49
11	A"	995	952	1.40
12	A"	127	121	3.16

Atom	x (Å)	y (Å)	z (Å)
C1	-0.984	-0.667	0.000
C2	0.000	0.484	0.000
O3	1.204	0.484	0.000
H4	-0.483	-1.639	0.000
H5	-1.624	-0.571	0.881
H6	-1.624	-0.571	-0.881

	C1	C2	O3	H4	H5	H6
C1		1.5141	2.4727	1.0944	1.0933	1.0933
C2	1.5141		1.2045	2.1778	2.1278	2.1278
O3	2.4727	1.2045		2.7126	3.1450	3.1450
H4	1.0944	2.1778	2.7126		1.7946	1.7946
H5	1.0933	2.1278	3.1450	1.7946		1.7625
H6	1.0933	2.1278	3.1450	1.7946	1.7625

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	130.550	C2	C1	H4	112.210
C2	C1	H5	108.299	C2	C1	H6	108.299
H4	C1	H5	110.233	H4	C1	H6	110.233
H5	C1	H6	107.418

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

using model chemistry: B1B95/3-21G

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	-0.737
2	C	0.355
3	O	-0.383
4	H	0.244
5	H	0.261
6	H	0.261

	x	y	z	Total
	-2.080	-1.445	0.000	2.533
CHELPG
AIM
ESP

	x	y	z
x	3.882	0.446	0.000
y	0.446	2.829	0.000
z	0.000	0.000	2.339

<r²>	45.005
(<r²>)^1/2	6.709

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

using model chemistry: B1B95/3-21G

States and conformations

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