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	hartrees
Energy at 0K	-153.195484
Energy at 298.15K	-153.197767
HF Energy	-153.195484
Nuclear repulsion energy	63.260809

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3142	3014	7.90
2	A'	3045	2921	6.69
3	A'	1964	1884	158.19
4	A'	1455	1396	22.11
5	A'	1353	1298	15.67
6	A'	1057	1014	15.51
7	A'	878	843	4.25
8	A'	471	452	5.34
9	A"	3147	3018	0.67
10	A"	1452	1393	12.34
11	A"	950	911	0.01
12	A"	113	109	1.05

Atom	x (Å)	y (Å)	z (Å)
C1	-0.961	-0.660	0.000
C2	0.000	0.490	0.000
O3	1.176	0.473	0.000
H4	-0.436	-1.617	0.000
H5	-1.603	-0.575	0.876
H6	-1.603	-0.575	-0.876

	C1	C2	O3	H4	H5	H6
C1		1.4984	2.4187	1.0914	1.0895	1.0895
C2	1.4984		1.1761	2.1514	2.1144	2.1144
O3	2.4187	1.1761		2.6398	3.0964	3.0964
H4	1.0914	2.1514	2.6398		1.7926	1.7926
H5	1.0895	2.1144	3.0964	1.7926		1.7527
H6	1.0895	2.1144	3.0964	1.7926	1.7527

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	129.089	C2	C1	H4	111.381
C2	C1	H5	108.547	C2	C1	H6	108.547
H4	C1	H5	110.567	H4	C1	H6	110.567
H5	C1	H6	107.099

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

using model chemistry: mPW1PW91/cc-pVTZ

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	-0.203
2	C	0.043
3	O	-0.147
4	H	0.093
5	H	0.106
6	H	0.106

	x	y	z	Total
	-2.111	-1.383	0.000	2.524
CHELPG
AIM
ESP

	x	y	z
x	4.657	0.457	0.000
y	0.457	3.932	0.000
z	0.000	0.000	3.132

<r²>	43.893
(<r²>)^1/2	6.625

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

using model chemistry: mPW1PW91/cc-pVTZ

States and conformations

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