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	hartrees
Energy at 0K	-191.333083
Energy at 298.15K	-191.337855
HF Energy	-191.333083
Nuclear repulsion energy	112.608861

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3470	3090	5.16
2	A'	3355	2987	2.04
3	A'	3325	2961	12.44
4	A'	3208	2856	7.29
5	A'	1971	1755	218.33
6	A'	1615	1438	9.46
7	A'	1600	1424	24.00
8	A'	1552	1382	25.65
9	A'	1376	1225	96.58
10	A'	1169	1041	6.61
11	A'	1005	895	5.73
12	A'	873	777	0.47
13	A'	569	507	22.30
14	A'	405	361	1.77
15	A"	3264	2906	20.28
16	A"	1620	1443	7.93
17	A"	1132	1008	5.27
18	A"	650	579	42.71
19	A"	542	483	6.66
20	A"	333	296	0.06
21	A"	110	98	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.161	0.000
O2	0.355	1.305	0.000
C3	-1.426	-0.184	0.000
C4	0.990	-0.983	0.000
H5	-2.145	0.611	0.000
H6	-1.764	-1.202	0.000
H7	1.997	-0.591	0.000
H8	0.845	-1.610	0.875
H9	0.845	-1.610	-0.875

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.1978	1.4673	1.5132	2.1921	2.2291	2.1337	2.1482	2.1482
O2	1.1978		2.3212	2.3748	2.5945	3.2823	2.5078	3.0823	3.0823
C3	1.4673	2.3212		2.5454	1.0720	1.0729	3.4474	2.8210	2.8210
C4	1.5132	2.3748	2.5454		3.5178	2.7628	1.0808	1.0861	1.0861
H5	2.1921	2.5945	1.0720	3.5178		1.8531	4.3132	3.8263	3.8263
H6	2.2291	3.2823	1.0729	2.7628	1.8531		3.8104	2.7818	2.7818
H7	2.1337	2.5078	3.4474	1.0808	4.3132	3.8104		1.7699	1.7699
H8	2.1482	3.0823	2.8210	1.0861	3.8263	2.7818	1.7699		1.7509
H9	2.1482	3.0823	2.8210	1.0861	3.8263	2.7818	1.7699	1.7509

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.548	C1	C3	H6	121.920
C1	C4	H7	109.553	C1	C4	H8	110.392
C1	C4	H9	110.392	O2	C1	C3	120.810
O2	C1	C4	121.894	C3	C1	C4	117.296
H5	C3	H6	119.533	H7	C4	H8	109.527
H7	C4	H9	109.527	H8	C4	H9	107.418

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

using model chemistry: ROHF/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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Number	Element	Mulliken
1	C	0.523
2	O	-0.534
3	C	-0.407
4	C	-0.577
5	H	0.220
6	H	0.198
7	H	0.210
8	H	0.184
9	H	0.184

	x	y	z	Total
	-1.154	-3.061	0.000	3.271
CHELPG
AIM
ESP

<r²>	76.326
(<r²>)^1/2	8.736

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

using model chemistry: ROHF/6-31G*

States and conformations

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