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	hartrees
Energy at 0K	-192.513672
Energy at 298.15K	-192.518265
HF Energy	-192.513672
Nuclear repulsion energy	112.298753

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3289	3138	2.12
2	A'	3180	3033	5.85
3	A'	3170	3025	1.99
4	A'	3062	2921	2.83
5	A'	1624	1550	79.01
6	A'	1479	1411	15.76
7	A'	1461	1393	35.17
8	A'	1398	1334	37.48
9	A'	1280	1221	54.92
10	A'	1070	1021	4.11
11	A'	929	886	4.13
12	A'	832	794	2.44
13	A'	533	509	13.14
14	A'	387	370	2.30
15	A"	3129	2985	8.11
16	A"	1480	1412	11.87
17	A"	1028	981	5.54
18	A"	747	712	34.21
19	A"	514	490	1.31
20	A"	359	342	0.08
21	A"	33	32	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.146	0.000
O2	0.454	1.287	0.000
C3	-1.420	-0.069	0.000
C4	0.905	-1.063	0.000
H5	-2.074	0.792	0.000
H6	-1.850	-1.062	0.000
H7	1.944	-0.743	0.000
H8	0.717	-1.683	0.879
H9	0.717	-1.683	-0.879

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2283	1.4357	1.5103	2.1723	2.2093	2.1373	2.1525	2.1525
O2	1.2283		2.3130	2.3932	2.5763	3.2906	2.5178	3.1089	3.1089
C3	1.4357	2.3130		2.5281	1.0816	1.0825	3.4301	2.8185	2.8185
C4	1.5103	2.3932	2.5281		3.5094	2.7545	1.0872	1.0922	1.0922
H5	2.1723	2.5763	1.0816	3.5094		1.8679	4.3010	3.8328	3.8328
H6	2.2093	3.2906	1.0825	2.7545	1.8679		3.8068	2.7832	2.7832
H7	2.1373	2.5178	3.4301	1.0872	4.3010	3.8068		1.7784	1.7784
H8	2.1525	3.1089	2.8185	1.0922	3.8328	2.7832	1.7784		1.7586
H9	2.1525	3.1089	2.8185	1.0922	3.8328	2.7832	1.7784	1.7586

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.630	C1	C3	H6	122.021
C1	C4	H7	109.664	C1	C4	H8	110.576
C1	C4	H9	110.576	O2	C1	C3	120.317
O2	C1	C4	121.487	C3	C1	C4	118.196
H5	C3	H6	119.349	H7	C4	H8	109.369
H7	C4	H9	109.369	H8	C4	H9	107.242

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

using model chemistry: mPW1PW91/TZVP

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	0.169
2	O	-0.263
3	C	-0.216
4	C	-0.403
5	H	0.149
6	H	0.143
7	H	0.154
8	H	0.134
9	H	0.134

	x	y	z	Total
	-1.385	-2.812	0.000	3.134
CHELPG
AIM
ESP

	x	y	z
x	6.414	0.343	0.000
y	0.343	6.218	0.000
z	0.000	0.000	3.951

<r²>	76.287
(<r²>)^1/2	8.734

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

using model chemistry: mPW1PW91/TZVP

States and conformations

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