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	hartrees
Energy at 0K	-191.921484
Energy at 298.15K	-191.926080
HF Energy	-191.350073
Nuclear repulsion energy	112.320182

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3401	3178	2.88
2	A'	3283	3068	5.53
3	A'	3266	3051	0.84
4	A'	3138	2932	0.49
5	A'	2107	1968	768.33
6	A'	1527	1427	9.70
7	A'	1512	1413	27.85
8	A'	1438	1344	43.64
9	A'	1294	1209	101.63
10	A'	1101	1029	7.42
11	A'	918	858	15.15
12	A'	832	777	1.06
13	A'	536	501	17.11
14	A'	386	361	1.72
15	A"	3229	3017	6.08
16	A"	1537	1436	8.74
17	A"	1068	998	8.70
18	A"	660	616	36.91
19	A"	528	493	2.62
20	A"	272	254	0.01
21	A"	104	97	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.168	0.000
O2	0.309	1.330	0.000
C3	-1.414	-0.250	0.000
C4	1.019	-0.950	0.000
H5	-2.168	0.518	0.000
H6	-1.706	-1.288	0.000
H7	2.015	-0.523	0.000
H8	0.880	-1.579	0.878
H9	0.880	-1.579	-0.878

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2027	1.4744	1.5125	2.1965	2.2429	2.1300	2.1437	2.1437
O2	1.2027		2.3379	2.3882	2.6069	3.3038	2.5190	3.0917	3.0917
C3	1.4744	2.3379		2.5313	1.0769	1.0779	3.4395	2.7923	2.7923
C4	1.5125	2.3882	2.5313		3.5090	2.7460	1.0836	1.0889	1.0889
H5	2.1965	2.6069	1.0769	3.5090		1.8641	4.3108	3.8025	3.8025
H6	2.2429	3.3038	1.0779	2.7460	1.8641		3.7988	2.7467	2.7467
H7	2.1300	2.5190	3.4395	1.0836	4.3108	3.7988		1.7813	1.7813
H8	2.1437	3.0917	2.7923	1.0889	3.8025	2.7467	1.7813		1.7563
H9	2.1437	3.0917	2.7923	1.0889	3.8025	2.7467	1.7813	1.7563

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.002	C1	C3	H6	122.218
C1	C4	H7	109.148	C1	C4	H8	109.922
C1	C4	H9	109.922	O2	C1	C3	121.355
O2	C1	C4	122.775	C3	C1	C4	115.869
H5	C3	H6	119.780	H7	C4	H8	110.161
H7	C4	H9	110.161	H8	C4	H9	107.513

All results from a given calculation for CH₃COCH₂ (Acetonyl radical)

using model chemistry: MP2=FULL/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 CH3COCH2 (Acetonyl radical)

using model chemistry: MP2=FULL/6-31G**

States and conformations

All results from a given calculation for CH₃COCH₂ (Acetonyl radical)