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	hartrees
Energy at 0K	-192.518322
Energy at 298.15K	-192.522926
HF Energy	-192.518322
Nuclear repulsion energy	111.381146

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3260	3170	4.95
2	A'	3156	3069	8.35
3	A'	3135	3048	4.64
4	A'	3032	2948	6.08
5	A'	1596	1552	65.32
6	A'	1464	1423	16.10
7	A'	1447	1407	23.87
8	A'	1378	1340	21.74
9	A'	1265	1231	51.26
10	A'	1057	1028	5.88
11	A'	917	892	4.57
12	A'	819	797	3.28
13	A'	510	496	14.84
14	A'	372	361	1.60
15	A"	3101	3015	12.82
16	A"	1468	1427	6.89
17	A"	1012	984	4.60
18	A"	733	712	21.94
19	A"	497	483	1.10
20	A"	357	347	0.01
21	A"	76	74	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.145	0.000
O2	0.470	1.293	0.000
C3	-1.431	-0.056	0.000
C4	0.902	-1.080	0.000
H5	-2.078	0.824	0.000
H6	-1.881	-1.053	0.000
H7	1.951	-0.757	0.000
H8	0.710	-1.705	0.888
H9	0.710	-1.705	-0.888

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2406	1.4447	1.5211	2.1859	2.2298	2.1494	2.1711	2.1711
O2	1.2406		2.3303	2.4119	2.5900	3.3209	2.5290	3.1360	3.1360
C3	1.4447	2.3303		2.5479	1.0924	1.0939	3.4538	2.8444	2.8444
C4	1.5211	2.4119	2.5479		3.5364	2.7836	1.0975	1.1029	1.1029
H5	2.1859	2.5900	1.0924	3.5364		1.8873	4.3279	3.8674	3.8674
H6	2.2298	3.3209	1.0939	2.7836	1.8873		3.8438	2.8156	2.8156
H7	2.1494	2.5290	3.4538	1.0975	4.3279	3.8438		1.7969	1.7969
H8	2.1711	3.1360	2.8444	1.1029	3.8674	2.8156	1.7969		1.7758
H9	2.1711	3.1360	2.8444	1.1029	3.8674	2.8156	1.7969	1.7758

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.336	C1	C3	H6	122.293
C1	C4	H7	109.262	C1	C4	H8	110.659
C1	C4	H9	110.659	O2	C1	C3	120.221
O2	C1	C4	121.367	C3	C1	C4	118.412
H5	C3	H6	119.371	H7	C4	H8	109.496
H7	C4	H9	109.496	H8	C4	H9	107.238

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

using model chemistry: TPSSh/cc-pVDZ

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	-0.010
2	O	-0.231
3	C	0.010
4	C	-0.038
5	H	0.060
6	H	0.048
7	H	0.051
8	H	0.055
9	H	0.055

	x	y	z	Total
	-1.264	-2.441	0.000	2.749
CHELPG
AIM
ESP

	x	y	z
x	6.310	0.153	0.000
y	0.153	5.875	0.000
z	0.000	0.000	3.330

<r²>	77.067
(<r²>)^1/2	8.779

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

using model chemistry: TPSSh/cc-pVDZ

States and conformations

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