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	hartrees
Energy at 0K	-192.490089
Energy at 298.15K	-192.494668
HF Energy	-192.490089
Nuclear repulsion energy	112.120029

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3271	3154	2.43
2	A'	3162	3049	6.32
3	A'	3153	3040	2.18
4	A'	3045	2936	3.06
5	A'	1610	1553	81.56
6	A'	1471	1419	15.33
7	A'	1453	1401	34.42
8	A'	1389	1340	36.30
9	A'	1272	1226	55.98
10	A'	1064	1026	4.25
11	A'	924	891	4.15
12	A'	825	795	2.91
13	A'	530	511	12.83
14	A'	386	373	2.28
15	A"	3110	2999	8.52
16	A"	1473	1420	11.65
17	A"	1022	986	5.52
18	A"	745	719	33.96
19	A"	510	492	1.41
20	A"	352	339	0.07
21	A"	37	36	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.146	0.000
O2	0.459	1.289	0.000
C3	-1.421	-0.066	0.000
C4	0.903	-1.068	0.000
H5	-2.075	0.798	0.000
H6	-1.855	-1.059	0.000
H7	1.944	-0.749	0.000
H8	0.714	-1.688	0.880
H9	0.714	-1.688	-0.880

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2309	1.4372	1.5129	2.1750	2.2124	2.1405	2.1564	2.1564
O2	1.2309		2.3169	2.3976	2.5807	3.2961	2.5219	3.1147	3.1147
C3	1.4372	2.3169		2.5313	1.0828	1.0839	3.4343	2.8229	2.8229
C4	1.5129	2.3976	2.5313		3.5141	2.7585	1.0885	1.0936	1.0936
H5	2.1750	2.5807	1.0828	3.5141		1.8695	4.3067	3.8386	3.8386
H6	2.2124	3.2961	1.0839	2.7585	1.8695		3.8120	2.7881	2.7881
H7	2.1405	2.5219	3.4343	1.0885	4.3067	3.8120		1.7802	1.7802
H8	2.1564	3.1147	2.8229	1.0936	3.8386	2.7881	1.7802		1.7606
H9	2.1564	3.1147	2.8229	1.0936	3.8386	2.7881	1.7802	1.7606

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.653	C1	C3	H6	122.074
C1	C4	H7	109.658	C1	C4	H8	110.620
C1	C4	H9	110.620	O2	C1	C3	120.347
O2	C1	C4	121.476	C3	C1	C4	118.177
H5	C3	H6	119.272	H7	C4	H8	109.342
H7	C4	H9	109.342	H8	C4	H9	107.214

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

using model chemistry: B3PW91/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	0.176
2	O	-0.266
3	C	-0.222
4	C	-0.416
5	H	0.152
6	H	0.145
7	H	0.157
8	H	0.137
9	H	0.137

	x	y	z	Total
	-1.399	-2.808	0.000	3.137
CHELPG
AIM
ESP

	x	y	z
x	6.506	0.337	0.000
y	0.337	6.272	0.000
z	0.000	0.000	3.985

<r²>	76.491
(<r²>)^1/2	8.746

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

using model chemistry: B3PW91/TZVP

States and conformations

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