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	hartrees
Energy at 0K	-192.028869
Energy at 298.15K	-192.033414
HF Energy	-191.408327
Nuclear repulsion energy	112.343646

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3328	3155	2.94
2	A'	3205	3038	5.32
3	A'	3203	3036	4.82
4	A'	3081	2921	3.02
5	A'	1882	1784	351.13
6	A'	1506	1428	9.08
7	A'	1492	1415	27.14
8	A'	1434	1359	30.90
9	A'	1283	1216	90.44
10	A'	1097	1040	7.90
11	A'	924	876	13.15
12	A'	830	787	0.59
13	A'	544	516	15.02
14	A'	391	371	1.63
15	A"	3153	2989	10.71
16	A"	1498	1420	9.42
17	A"	1052	997	2.78
18	A"	603	572	37.49
19	A"	511	485	5.52
20	A"	291	276	0.08
21	A"	74	70	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.163	0.000
O2	0.362	1.313	0.000
C3	-1.420	-0.180	0.000
C4	0.981	-0.994	0.000
H5	-2.143	0.622	0.000
H6	-1.758	-1.207	0.000
H7	1.997	-0.608	0.000
H8	0.822	-1.619	0.882
H9	0.822	-1.619	-0.882

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2056	1.4609	1.5165	2.1915	2.2285	2.1404	2.1508	2.1508
O2	1.2056		2.3247	2.3882	2.5981	3.2928	2.5222	3.0953	3.0953
C3	1.4609	2.3247		2.5350	1.0800	1.0808	3.4436	2.8058	2.8058
C4	1.5165	2.3882	2.5350		3.5169	2.7471	1.0870	1.0920	1.0920
H5	2.1915	2.5981	1.0800	3.5169		1.8691	4.3186	3.8194	3.8194
H6	2.2285	3.2928	1.0808	2.7471	1.8691		3.8024	2.7573	2.7573
H7	2.1404	2.5222	3.4436	1.0870	4.3186	3.8024		1.7830	1.7830
H8	2.1508	3.0953	2.8058	1.0920	3.8194	2.7573	1.7830		1.7631
H9	2.1508	3.0953	2.8058	1.0920	3.8194	2.7573	1.7830	1.7631

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.426	C1	C3	H6	121.801
C1	C4	H7	109.492	C1	C4	H8	110.010
C1	C4	H9	110.010	O2	C1	C3	121.049
O2	C1	C4	122.233	C3	C1	C4	116.718
H5	C3	H6	119.772	H7	C4	H8	109.825
H7	C4	H9	109.825	H8	C4	H9	107.657

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

using model chemistry: CCD/TZVP

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: CCD/TZVP

States and conformations

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