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	hartrees
Energy at 0K	-152.307392
Energy at 298.15K	-152.309779
HF Energy	-152.307392
Nuclear repulsion energy	63.402335

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	939	808	0.95
2	A'	509	438	8.71
3	A"	3290	2832	5.42
4	A"	1559	1342	11.89
5	A"	1028	885	0.00
6	A"	127	109	0.01
7	A'	3293	2834	8.74
8	A'	3191	2746	6.14
9	A'	2143	1844	265.80
10	A'	1555	1338	18.82
11	A'	1472	1267	8.42
12	A'	1153	993	16.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.953	-0.682	0.000
C2	0.000	0.488	0.000
O3	1.162	0.503	0.000
H4	-0.396	-1.621	0.000
H5	-1.590	-0.616	0.882
H6	-1.590	-0.616	-0.882

	C1	C2	O3	H4	H5	H6
C1		1.5089	2.4237	1.0909	1.0900	1.0900
C2	1.5089		1.1617	2.1453	2.1272	2.1272
O3	2.4237	1.1617		2.6334	3.0987	3.0987
H4	1.0909	2.1453	2.6334		1.7922	1.7922
H5	1.0900	2.1272	3.0987	1.7922		1.7632
H6	1.0900	2.1272	3.0987	1.7922	1.7632

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	129.879	C2	C1	H4	110.177
C2	C1	H5	108.798	C2	C1	H6	108.798
H4	C1	H5	110.526	H4	C1	H6	110.526
H5	C1	H6	107.955

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

using model chemistry: ROHF/cc-pVDZ

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	-0.060
2	C	0.082
3	O	-0.231
4	H	0.066
5	H	0.071
6	H	0.071

	x	y	z	Total
	-2.455	-1.288	0.000	2.772
CHELPG
AIM
ESP

<r²>	44.027
(<r²>)^1/2	6.635

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

using model chemistry: ROHF/cc-pVDZ

States and conformations

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