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	hartrees
Energy at 0K	-191.266248
Energy at 298.15K
HF Energy	-191.266248
Nuclear repulsion energy	111.661584

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3443	3109	5.46
2	A'	3332	3008	6.35
3	A'	3304	2983	9.40
4	A'	3196	2886	12.74
5	A'	1640	1481	8.48
6	A'	1624	1467	25.51
7	A'	1580	1427	18.91
8	A'	1475	1332	35.74
9	A'	1381	1247	16.40
10	A'	1113	1005	3.21
11	A'	1069	965	7.91
12	A'	895	808	0.19
13	A'	554	500	16.99
14	A'	423	382	1.90
15	A"	3256	2940	21.89
16	A"	1642	1483	11.66
17	A"	1164	1051	3.35
18	A"	863	779	46.78
19	A"	547	494	0.06
20	A"	519	469	1.35
21	A"	46i	41i	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.114	0.000
O2	0.736	1.168	0.000
C3	-1.398	0.258	0.000
C4	0.652	-1.244	0.000
H5	-1.828	1.239	0.000
H6	-2.051	-0.593	0.000
H7	1.727	-1.129	0.000
H8	0.366	-1.816	0.876
H9	0.366	-1.816	-0.876

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2859	1.4050	1.5063	2.1466	2.1693	2.1275	2.1506	2.1506
O2	1.2859		2.3200	2.4133	2.5653	3.2969	2.5015	3.1317	3.1317
C3	1.4050	2.3200		2.5411	1.0717	1.0724	3.4182	2.8596	2.8596
C4	1.5063	2.4133	2.5411		3.5097	2.7807	1.0803	1.0844	1.0844
H5	2.1466	2.5653	1.0717	3.5097		1.8454	4.2713	3.8620	3.8620
H6	2.1693	3.2969	1.0724	2.7807	1.8454		3.8155	2.8470	2.8470
H7	2.1275	2.5015	3.4182	1.0803	4.2713	3.8155		1.7576	1.7576
H8	2.1506	3.1317	2.8596	1.0844	3.8620	2.8470	1.7576		1.7511
H9	2.1506	3.1317	2.8596	1.0844	3.8620	2.8470	1.7576	1.7511

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	119.549	C1	C3	H6	121.662
C1	C4	H7	109.571	C1	C4	H8	111.175
C1	C4	H9	111.175	O2	C1	C3	119.061
O2	C1	C4	119.399	C3	C1	C4	121.540
H5	C3	H6	118.789	H7	C4	H8	108.572
H7	C4	H9	108.572	H8	C4	H9	107.692

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

using model chemistry: HF/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	0.362
2	O	-0.461
3	C	-0.317
4	C	-0.513
5	H	0.198
6	H	0.178
7	H	0.199
8	H	0.177
9	H	0.177

	x	y	z	Total
	-1.798	-2.326	0.000	2.940
CHELPG
AIM
ESP

	x	y	z
x	5.453	0.447	0.000
y	0.447	5.078	0.000
z	0.000	0.000	2.852

<r²>	76.955
(<r²>)^1/2	8.772

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

using model chemistry: HF/6-31G

States and conformations

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