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	hartrees
Energy at 0K	-191.296273
Energy at 298.15K
HF Energy	-191.296273
Nuclear repulsion energy	111.072338

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3461	3115	10.93
2	A'	3337	3003	12.56
3	A'	3326	2993	16.77
4	A'	3210	2888	22.17
5	A'	1636	1472	12.13
6	A'	1611	1450	29.59
7	A'	1573	1415	22.45
8	A'	1463	1316	32.67
9	A'	1362	1226	11.64
10	A'	1095	986	3.86
11	A'	1058	952	8.06
12	A'	886	797	0.09
13	A'	543	489	16.37
14	A'	414	372	1.92
15	A"	3284	2956	36.65
16	A"	1638	1474	15.88
17	A"	1156	1041	3.14
18	A"	859	773	55.78
19	A"	547	492	0.02
20	A"	513	462	2.06
21	A"	50i	45i	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.113	0.000
O2	0.741	1.175	0.000
C3	-1.407	0.259	0.000
C4	0.657	-1.251	0.000
H5	-1.839	1.242	0.000
H6	-2.059	-0.594	0.000
H7	1.732	-1.138	0.000
H8	0.368	-1.821	0.876
H9	0.368	-1.821	-0.876

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2953	1.4150	1.5143	2.1575	2.1769	2.1368	2.1548	2.1548
O2	1.2953		2.3356	2.4280	2.5804	3.3121	2.5170	3.1439	3.1439
C3	1.4150	2.3356		2.5583	1.0732	1.0733	3.4365	2.8719	2.8719
C4	1.5143	2.4280	2.5583		3.5279	2.7949	1.0806	1.0841	1.0841
H5	2.1575	2.5804	1.0732	3.5279		1.8489	4.2913	3.8755	3.8755
H6	2.1769	3.3121	1.0733	2.7949	1.8489		3.8301	2.8576	2.8576
H7	2.1368	2.5170	3.4365	1.0806	4.2913	3.8301		1.7586	1.7586
H8	2.1548	3.1439	2.8719	1.0841	3.8755	2.8576	1.7586		1.7517
H9	2.1548	3.1439	2.8719	1.0841	3.8755	2.8576	1.7586	1.7517

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	119.618	C1	C3	H6	121.450
C1	C4	H7	109.737	C1	C4	H8	110.960
C1	C4	H9	110.960	O2	C1	C3	118.964
O2	C1	C4	119.372	C3	C1	C4	121.664
H5	C3	H6	118.932	H7	C4	H8	108.665
H7	C4	H9	108.665	H8	C4	H9	107.780

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

using model chemistry: HF/LANL2DZ

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	0.350
2	O	-0.299
3	C	-0.441
4	C	-0.620
5	H	0.220
6	H	0.184
7	H	0.220
8	H	0.193
9	H	0.193

	x	y	z	Total
	-1.815	-2.433	0.000	3.036
CHELPG
AIM
ESP

	x	y	z
x	5.495	0.517	0.000
y	0.517	4.999	0.000
z	0.000	0.000	3.017

<r²>	77.772
(<r²>)^1/2	8.819

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

using model chemistry: HF/LANL2DZ

States and conformations

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