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	hartrees
Energy at 0K	-151.720058
Energy at 298.15K	-151.722319
HF Energy	-151.437500
Nuclear repulsion energy	61.997392

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3181	2994	6.68
2	A'	3100	2918	3.37
3	A'	2079	1957	336.32
4	A'	1567	1475	21.91
5	A'	1464	1379	22.43
6	A'	1100	1035	21.94
7	A'	800	753	5.30
8	A'	452	426	4.50
9	A"	3184	2997	2.16
10	A"	1571	1479	15.01
11	A"	1029	968	0.22
12	A"	108	101	1.30

Atom	x (Å)	y (Å)	z (Å)
C1	-0.985	-0.689	0.000
C2	0.000	0.490	0.000
O3	1.201	0.507	0.000
H4	-0.459	-1.648	0.000
H5	-1.620	-0.606	0.885
H6	-1.620	-0.606	-0.885

	C1	C2	O3	H4	H5	H6
C1		1.5358	2.4915	1.0936	1.0925	1.0925
C2	1.5358		1.2012	2.1861	2.1466	2.1466
O3	2.4915	1.2012		2.7198	3.1590	3.1590
H4	1.0936	2.1861	2.7198		1.7935	1.7935
H5	1.0925	2.1466	3.1590	1.7935		1.7701
H6	1.0925	2.1466	3.1590	1.7935	1.7701

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	130.697	C2	C1	H4	111.380
C2	C1	H5	108.333	C2	C1	H6	108.333
H4	C1	H5	110.248	H4	C1	H6	110.248
H5	C1	H6	108.209

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

using model chemistry: CISD/3-21G

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: CISD/3-21G

States and conformations

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