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	hartrees
Energy at 0K	-153.146523
Energy at 298.15K	-153.148742
HF Energy	-153.146523
Nuclear repulsion energy	62.765115

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3055	3016	10.90
2	A'	2959	2921	11.42
3	A'	1860	1836	148.29
4	A'	1429	1410	23.16
5	A'	1321	1303	13.02
6	A'	1022	1009	15.85
7	A'	819	808	7.82
8	A'	458	452	5.04
9	A"	3062	3022	1.67
10	A"	1421	1403	11.18
11	A"	926	914	0.03
12	A"	103	101	0.88

Atom	x (Å)	y (Å)	z (Å)
C1	-0.969	-0.665	0.000
C2	0.000	0.498	0.000
O3	1.186	0.473	0.000
H4	-0.444	-1.628	0.000
H5	-1.614	-0.578	0.880
H6	-1.614	-0.578	-0.880

	C1	C2	O3	H4	H5	H6
C1		1.5132	2.4368	1.0969	1.0944	1.0944
C2	1.5132		1.1861	2.1714	2.1299	2.1299
O3	2.4368	1.1861		2.6593	3.1174	3.1174
H4	1.0969	2.1714	2.6593		1.8011	1.8011
H5	1.0944	2.1299	3.1174	1.8011		1.7601
H6	1.0944	2.1299	3.1174	1.8011	1.7601

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	128.855	C2	C1	H4	111.367
C2	C1	H5	108.531	C2	C1	H6	108.531
H4	C1	H5	110.464	H4	C1	H6	110.464
H5	C1	H6	107.365

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

using model chemistry: B97D3/6-311+G(3df,2p)

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	-0.216
2	C	0.216
3	O	-0.447
4	H	0.139
5	H	0.154
6	H	0.154

	x	y	z	Total
	-2.078	-1.414	0.000	2.514
CHELPG
AIM
ESP

	x	y	z
x	5.426	0.475	0.000
y	0.475	4.797	0.000
z	0.000	0.000	3.691

<r²>	44.604
(<r²>)^1/2	6.679

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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