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	hartrees
Energy at 0K	-153.073775
Energy at 298.15K	-153.076055
HF Energy	-153.073775
Nuclear repulsion energy	63.245372

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3137	3015	7.99
2	A'	3038	2920	6.96
3	A'	1962	1886	158.57
4	A'	1449	1393	22.38
5	A'	1348	1295	16.72
6	A'	1054	1013	15.30
7	A'	880	846	4.16
8	A'	470	452	5.25
9	A"	3141	3019	0.54
10	A"	1446	1389	12.65
11	A"	947	910	0.01
12	A"	113	109	1.10

Atom	x (Å)	y (Å)	z (Å)
C1	-0.961	-0.659	0.000
C2	0.000	0.489	0.000
O3	1.176	0.473	0.000
H4	-0.437	-1.617	0.000
H5	-1.604	-0.574	0.877
H6	-1.604	-0.574	-0.877

	C1	C2	O3	H4	H5	H6
C1		1.4975	2.4188	1.0927	1.0907	1.0907
C2	1.4975		1.1766	2.1516	2.1149	2.1149
O3	2.4188	1.1766		2.6402	3.0977	3.0977
H4	1.0927	2.1516	2.6402		1.7947	1.7947
H5	1.0907	2.1149	3.0977	1.7947		1.7541
H6	1.0907	2.1149	3.0977	1.7947	1.7541

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	129.121	C2	C1	H4	111.375
C2	C1	H5	108.573	C2	C1	H6	108.573
H4	C1	H5	110.567	H4	C1	H6	110.567
H5	C1	H6	107.051

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

using model chemistry: HSEh1PBE/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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All results from a given calculation for CH3CO (Acetyl radical)

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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