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	hartrees
Energy at 0K	-192.460145
Energy at 298.15K	-192.464731
HF Energy	-192.460145
Nuclear repulsion energy	111.963624

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3310	3150	2.21
2	A'	3198	3043	4.93
3	A'	3188	3035	2.34
4	A'	3072	2924	3.64
5	A'	1637	1558	85.00
6	A'	1483	1412	19.10
7	A'	1466	1395	33.72
8	A'	1402	1335	38.35
9	A'	1287	1225	51.10
10	A'	1070	1019	3.84
11	A'	934	889	3.51
12	A'	837	797	2.03
13	A'	526	501	13.38
14	A'	384	366	2.63
15	A"	3145	2994	7.43
16	A"	1484	1413	11.72
17	A"	1028	978	6.20
18	A"	752	716	37.55
19	A"	511	486	1.69
20	A"	358	341	0.08
21	A"	40	38	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.143	0.000
O2	0.462	1.288	0.000
C3	-1.425	-0.061	0.000
C4	0.903	-1.070	0.000
H5	-2.074	0.806	0.000
H6	-1.863	-1.053	0.000
H7	1.944	-0.750	0.000
H8	0.714	-1.691	0.881
H9	0.714	-1.691	-0.881

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2350	1.4397	1.5125	2.1777	2.2141	2.1393	2.1564	2.1564
O2	1.2350		2.3202	2.3994	2.5821	3.3000	2.5198	3.1170	3.1170
C3	1.4397	2.3202		2.5373	1.0834	1.0845	3.4388	2.8299	2.8299
C4	1.5125	2.3994	2.5373		3.5192	2.7660	1.0893	1.0942	1.0942
H5	2.1777	2.5821	1.0834	3.5192		1.8713	4.3091	3.8454	3.8454
H6	2.2141	3.3000	1.0845	2.7660	1.8713		3.8192	2.7973	2.7973
H7	2.1393	2.5198	3.4388	1.0893	4.3091	3.8192		1.7818	1.7818
H8	2.1564	3.1170	2.8299	1.0942	3.8454	2.7973	1.7818		1.7622
H9	2.1564	3.1170	2.8299	1.0942	3.8454	2.7973	1.7818	1.7622

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.663	C1	C3	H6	121.978
C1	C4	H7	109.547	C1	C4	H8	110.612
C1	C4	H9	110.612	O2	C1	C3	120.144
O2	C1	C4	121.361	C3	C1	C4	118.496
H5	C3	H6	119.359	H7	C4	H8	109.377
H7	C4	H9	109.377	H8	C4	H9	107.275

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

using model chemistry: mPW1PW91/6-31+G**

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	0.250
2	O	-0.408
3	C	-0.193
4	C	-0.586
5	H	0.191
6	H	0.171
7	H	0.204
8	H	0.186
9	H	0.186

	x	y	z	Total
	-1.439	-2.917	0.000	3.253
CHELPG
AIM
ESP

	x	y	z
x	6.561	0.362	0.000
y	0.362	6.415	0.000
z	0.000	0.000	4.051

<r²>	76.725
(<r²>)^1/2	8.759

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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