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	hartrees
Energy at 0K	-192.494960
Energy at 298.15K	-192.499577
HF Energy	-192.494960
Nuclear repulsion energy	112.216641

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3263	3150	2.35
2	A'	3155	3045	5.99
3	A'	3148	3038	2.20
4	A'	3040	2934	2.76
5	A'	1609	1553	83.07
6	A'	1467	1416	18.43
7	A'	1450	1400	31.51
8	A'	1385	1336	32.24
9	A'	1272	1227	48.93
10	A'	1062	1025	4.54
11	A'	923	891	4.69
12	A'	826	797	3.13
13	A'	524	506	13.84
14	A'	381	368	2.74
15	A"	3102	2994	7.01
16	A"	1469	1418	8.78
17	A"	1021	985	5.85
18	A"	756	729	27.71
19	A"	507	489	1.22
20	A"	350	338	0.08
21	A"	59	57	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.145	0.000
O2	0.456	1.288	0.000
C3	-1.420	-0.067	0.000
C4	0.905	-1.065	0.000
H5	-2.074	0.795	0.000
H6	-1.852	-1.060	0.000
H7	1.945	-0.747	0.000
H8	0.714	-1.686	0.879
H9	0.714	-1.686	-0.879

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2303	1.4361	1.5110	2.1731	2.2097	2.1396	2.1526	2.1526
O2	1.2303		2.3143	2.3954	2.5770	3.2923	2.5216	3.1113	3.1113
C3	1.4361	2.3143		2.5303	1.0817	1.0826	3.4331	2.8193	2.8193
C4	1.5110	2.3954	2.5303		3.5116	2.7571	1.0874	1.0925	1.0925
H5	2.1731	2.5770	1.0817	3.5116		1.8680	4.3042	3.8339	3.8339
H6	2.2097	3.2923	1.0826	2.7571	1.8680		3.8099	2.7842	2.7842
H7	2.1396	2.5216	3.4331	1.0874	4.3042	3.8099		1.7796	1.7796
H8	2.1526	3.1113	2.8193	1.0925	3.8339	2.7842	1.7796		1.7578
H9	2.1526	3.1113	2.8193	1.0925	3.8339	2.7842	1.7796	1.7578

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.657	C1	C3	H6	122.011
C1	C4	H7	109.786	C1	C4	H8	110.512
C1	C4	H9	110.512	O2	C1	C3	120.241
O2	C1	C4	121.471	C3	C1	C4	118.289
H5	C3	H6	119.332	H7	C4	H8	109.436
H7	C4	H9	109.436	H8	C4	H9	107.112

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

using model chemistry: B3PW91/aug-cc-pVTZ

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	0.623
2	O	-0.678
3	C	-0.735
4	C	-0.539
5	H	0.314
6	H	0.341
7	H	0.201
8	H	0.237
9	H	0.237

	x	y	z	Total
	-1.376	-2.797	0.000	3.117
CHELPG
AIM
ESP

	x	y	z
x	7.179	0.170	0.000
y	0.170	6.873	0.000
z	0.000	0.000	4.672

<r²>	76.381
(<r²>)^1/2	8.740

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

using model chemistry: B3PW91/aug-cc-pVTZ

States and conformations

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