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	hartrees
Energy at 0K	-153.245883
Energy at 298.15K	-153.248160
HF Energy	-153.245883
Nuclear repulsion energy	63.070595

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3107	3006	8.44
2	A'	3017	2919	9.16
3	A'	1919	1857	162.28
4	A'	1457	1410	22.66
5	A'	1358	1313	13.80
6	A'	1051	1017	15.55
7	A'	853	825	5.73
8	A'	470	455	5.54
9	A"	3113	3011	0.75
10	A"	1453	1406	12.20
11	A"	958	927	0.03
12	A"	114	110	0.75

Atom	x (Å)	y (Å)	z (Å)
C1	-0.962	-0.670	0.000
C2	0.000	0.494	0.000
O3	1.176	0.482	0.000
H4	-0.427	-1.622	0.000
H5	-1.601	-0.591	0.878
H6	-1.601	-0.591	-0.878

	C1	C2	O3	H4	H5	H6
C1		1.5102	2.4286	1.0925	1.0892	1.0892
C2	1.5102		1.1756	2.1590	2.1242	2.1242
O3	2.4286	1.1756		2.6456	3.1039	3.1039
H4	1.0925	2.1590	2.6456		1.7930	1.7930
H5	1.0892	2.1242	3.1039	1.7930		1.7569
H6	1.0892	2.1242	3.1039	1.7930	1.7569

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	129.024	C2	C1	H4	111.088
C2	C1	H5	108.529	C2	C1	H6	108.529
H4	C1	H5	110.538	H4	C1	H6	110.538
H5	C1	H6	107.511

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

using model chemistry: B3LYPultrafine/aug-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: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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