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	hartrees
Energy at 0K	-191.416807
Energy at 298.15K	-191.421659
HF Energy	-191.416807
Nuclear repulsion energy	112.765503

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3399	3075	3.54
2	A'	3288	2975	6.82
3	A'	3271	2959	10.79
4	A'	3167	2865	9.41
5	A'	1615	1461	36.16
6	A'	1593	1441	11.57
7	A'	1546	1399	1.82
8	A'	1527	1381	12.48
9	A'	1339	1211	55.57
10	A'	1143	1034	2.42
11	A'	990	895	15.50
12	A'	874	790	0.12
13	A'	563	509	18.13
14	A'	408	369	3.38
15	A"	3218	2911	19.44
16	A"	1599	1446	7.57
17	A"	1121	1014	2.58
18	A"	758	686	37.06
19	A"	549	496	0.68
20	A"	429	388	0.21
21	A"	69	62	0.17

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.144	0.000
O2	0.465	1.269	0.000
C3	-1.422	-0.043	0.000
C4	0.898	-1.072	0.000
H5	-2.058	0.820	0.000
H6	-1.862	-1.021	0.000
H7	1.931	-0.760	0.000
H8	0.708	-1.683	0.875
H9	0.708	-1.683	-0.875

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2176	1.4347	1.5113	2.1665	2.1965	2.1321	2.1460	2.1460
O2	1.2176		2.2985	2.3806	2.5628	3.2650	2.5033	3.0890	3.0890
C3	1.4347	2.2985		2.5385	1.0716	1.0725	3.4295	2.8278	2.8278
C4	1.5113	2.3806	2.5385		3.5098	2.7610	1.0791	1.0840	1.0840
H5	2.1665	2.5628	1.0716	3.5098		1.8511	4.2908	3.8321	3.8321
H6	2.1965	3.2650	1.0725	2.7610	1.8511		3.8025	2.7949	2.7949
H7	2.1321	2.5033	3.4295	1.0791	4.2908	3.8025		1.7646	1.7646
H8	2.1460	3.0890	2.8278	1.0840	3.8321	2.7949	1.7646		1.7491
H9	2.1460	3.0890	2.8278	1.0840	3.8321	2.7949	1.7646	1.7491

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.922	C1	C3	H6	121.684
C1	C4	H7	109.657	C1	C4	H8	110.470
C1	C4	H9	110.470	O2	C1	C3	119.916
O2	C1	C4	121.094	C3	C1	C4	118.991
H5	C3	H6	119.394	H7	C4	H8	109.324
H7	C4	H9	109.324	H8	C4	H9	107.557

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

using model chemistry: HF/daug-cc-pVTZ

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	1.865
2	O	-1.473
3	C	-1.922
4	C	-1.129
5	H	0.729
6	H	0.686
7	H	0.604
8	H	0.320
9	H	0.320

	x	y	z	Total
	-1.306	-2.718	0.000	3.015
CHELPG
AIM
ESP

	x	y	z
x	6.404	0.405	0.000
y	0.405	6.637	0.000
z	0.000	0.000	4.443

<r²>	76.049
(<r²>)^1/2	8.721

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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