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	hartrees
Energy at 0K	-192.265917
Energy at 298.15K	-192.270390
HF Energy	-192.265917
Nuclear repulsion energy	111.256114

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3202	3169	4.02
2	A'	3102	3070	5.77
3	A'	3081	3050	3.29
4	A'	2977	2947	2.71
5	A'	1573	1557	60.80
6	A'	1422	1407	14.99
7	A'	1404	1390	23.71
8	A'	1329	1315	29.54
9	A'	1232	1219	42.58
10	A'	1027	1016	3.67
11	A'	893	884	3.05
12	A'	800	791	4.99
13	A'	500	495	12.78
14	A'	365	361	2.07
15	A"	3046	3015	7.43
16	A"	1425	1411	6.84
17	A"	980	970	6.76
18	A"	720	712	21.11
19	A"	481	476	1.58
20	A"	313	310	0.03
21	A"	72	72	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.150	0.000
O2	0.464	1.302	0.000
C3	-1.428	-0.068	0.000
C4	0.905	-1.078	0.000
H5	-2.089	0.802	0.000
H6	-1.867	-1.070	0.000
H7	1.956	-0.759	0.000
H8	0.712	-1.706	0.886
H9	0.712	-1.706	-0.886

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2418	1.4448	1.5252	2.1883	2.2300	2.1567	2.1761	2.1761
O2	1.2418		2.3362	2.4197	2.6018	3.3253	2.5437	3.1450	3.1450
C3	1.4448	2.3362		2.5425	1.0922	1.0935	3.4539	2.8368	2.8368
C4	1.5252	2.4197	2.5425		3.5350	2.7722	1.0979	1.1032	1.1032
H5	2.1883	2.6018	1.0922	3.5350		1.8843	4.3355	3.8623	3.8623
H6	2.2300	3.3253	1.0935	2.7722	1.8843		3.8355	2.8000	2.8000
H7	2.1567	2.5437	3.4539	1.0979	4.3355	3.8355		1.7970	1.7970
H8	2.1761	3.1450	2.8368	1.1032	3.8623	2.8000	1.7970		1.7719
H9	2.1761	3.1450	2.8368	1.1032	3.8623	2.8000	1.7970	1.7719

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.552	C1	C3	H6	122.332
C1	C4	H7	109.536	C1	C4	H8	110.753
C1	C4	H9	110.753	O2	C1	C3	120.633
O2	C1	C4	121.635	C3	C1	C4	117.732
H5	C3	H6	119.116	H7	C4	H8	109.452
H7	C4	H9	109.452	H8	C4	H9	106.848

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	0.388
2	O	-0.293
3	C	-0.319
4	C	-0.517
5	H	0.152
6	H	0.140
7	H	0.153
8	H	0.148
9	H	0.148

	x	y	z	Total
	-1.244	-2.412	0.000	2.714
CHELPG
AIM
ESP

	x	y	z
x	6.423	0.138	0.000
y	0.138	5.992	0.000
z	0.000	0.000	3.524

<r²>	77.066
(<r²>)^1/2	8.779

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

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