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	hartrees
Energy at 0K	-153.126695
Energy at 298.15K	-153.128959
HF Energy	-153.126695
Nuclear repulsion energy	62.939207

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3156	3034	6.99
2	A'	3043	2925	7.29
3	A'	1956	1880	147.76
4	A'	1420	1365	20.88
5	A'	1320	1269	12.58
6	A'	1034	994	15.05
7	A'	877	843	3.48
8	A'	459	442	4.83
9	A"	3162	3039	0.47
10	A"	1419	1364	12.33
11	A"	929	893	0.07
12	A"	118	113	1.70

Atom	x (Å)	y (Å)	z (Å)
C1	-0.966	-0.655	0.000
C2	0.000	0.499	0.000
O3	1.183	0.462	0.000
H4	-0.440	-1.621	0.000
H5	-1.613	-0.568	0.883
H6	-1.613	-0.568	-0.883

	C1	C2	O3	H4	H5	H6
C1		1.5051	2.4221	1.1003	1.0982	1.0982
C2	1.5051		1.1835	2.1651	2.1262	2.1262
O3	2.4221	1.1835		2.6403	3.1079	3.1079
H4	1.1003	2.1651	2.6403		1.8074	1.8074
H5	1.0982	2.1262	3.1079	1.8074		1.7662
H6	1.0982	2.1262	3.1079	1.8074	1.7662

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	128.144	C2	C1	H4	111.462
C2	C1	H5	108.502	C2	C1	H6	108.502
H4	C1	H5	110.592	H4	C1	H6	110.592
H5	C1	H6	107.051

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

using model chemistry: B1B95/cc-pVDZ

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	-0.058
2	C	-0.031
3	O	-0.114
4	H	0.055
5	H	0.074
6	H	0.074

	x	y	z	Total
	-1.958	-1.289	0.000	2.344
CHELPG
AIM
ESP

	x	y	z
x	4.273	0.476	0.000
y	0.476	3.467	0.000
z	0.000	0.000	2.727

<r²>	43.963
(<r²>)^1/2	6.630

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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