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	hartrees
Energy at 0K	-152.499295
Energy at 298.15K	-152.501556
HF Energy	-152.221911
Nuclear repulsion energy	62.228554

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3181	2974	8.82
2	A'	3089	2889	3.32
3	A'	2168	2028	760.77
4	A'	1545	1445	23.22
5	A'	1469	1374	23.07
6	A'	1118	1046	29.33
7	A'	893	835	1.12
8	A'	478	447	7.18
9	A"	3185	2979	3.54
10	A"	1546	1445	15.91
11	A"	1026	960	0.00
12	A"	82	76	0.66

Atom	x (Å)	y (Å)	z (Å)
C1	-0.984	-0.667	0.000
C2	0.000	0.494	0.000
O3	1.202	0.480	0.000
H4	-0.462	-1.631	0.000
H5	-1.624	-0.587	0.885
H6	-1.624	-0.587	-0.885

	C1	C2	O3	H4	H5	H6
C1		1.5214	2.4678	1.0962	1.0950	1.0950
C2	1.5214		1.2016	2.1742	2.1418	2.1418
O3	2.4678	1.2016		2.6873	3.1468	3.1468
H4	1.0962	2.1742	2.6873		1.7951	1.7951
H5	1.0950	2.1418	3.1468	1.7951		1.7700
H6	1.0950	2.1418	3.1468	1.7951	1.7700

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	129.620	C2	C1	H4	111.286
C2	C1	H5	108.801	C2	C1	H6	108.801
H4	C1	H5	110.011	H4	C1	H6	110.011
H5	C1	H6	107.850

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

using model chemistry: CID/6-31G

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: CID/6-31G

States and conformations

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