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	hartrees
Energy at 0K	-191.249231
Energy at 298.15K	-191.254094
HF Energy	-191.249231
Nuclear repulsion energy	112.242423

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3470	3107	4.12
2	A'	3347	2997	2.12
3	A'	3319	2972	8.47
4	A'	3196	2861	6.15
5	A'	1856	1662	155.61
6	A'	1625	1455	14.54
7	A'	1602	1434	22.74
8	A'	1572	1407	32.21
9	A'	1403	1256	95.33
10	A'	1184	1060	7.62
11	A'	1036	928	3.67
12	A'	885	792	0.01
13	A'	572	512	22.93
14	A'	419	375	2.14
15	A"	3258	2917	15.93
16	A"	1634	1463	14.17
17	A"	1163	1041	7.12
18	A"	713	638	54.21
19	A"	565	506	1.93
20	A"	340	305	0.33
21	A"	105	94	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.146	0.000
O2	0.415	1.300	0.000
C3	-1.431	-0.123	0.000
C4	0.944	-1.026	0.000
H5	-2.111	0.704	0.000
H6	-1.815	-1.123	0.000
H7	1.963	-0.670	0.000
H8	0.783	-1.646	0.875
H9	0.783	-1.646	-0.875

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2262	1.4566	1.5046	2.1837	2.2150	2.1255	2.1426	2.1426
O2	1.2262		2.3314	2.3847	2.5961	3.2934	2.5046	3.0950	3.0950
C3	1.4566	2.3314		2.5411	1.0704	1.0711	3.4380	2.8266	2.8266
C4	1.5046	2.3847	2.5411		3.5108	2.7610	1.0792	1.0847	1.0847
H5	2.1837	2.5961	1.0704	3.5108		1.8506	4.2993	3.8295	3.8295
H6	2.2150	3.2934	1.0711	2.7610	1.8506		3.8052	2.7912	2.7912
H7	2.1255	2.5046	3.4380	1.0792	4.2993	3.8052		1.7638	1.7638
H8	2.1426	3.0950	2.8266	1.0847	3.8295	2.7912	1.7638		1.7501
H9	2.1426	3.0950	2.8266	1.0847	3.8295	2.7912	1.7638	1.7501

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.782	C1	C3	H6	121.648
C1	C4	H7	109.594	C1	C4	H8	110.634
C1	C4	H9	110.634	O2	C1	C3	120.448
O2	C1	C4	121.344	C3	C1	C4	118.208
H5	C3	H6	119.570	H7	C4	H8	109.194
H7	C4	H9	109.194	H8	C4	H9	107.549

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

using model chemistry: ROHF/6-31G

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	0.448
2	O	-0.551
3	C	-0.327
4	C	-0.536
5	H	0.208
6	H	0.184
7	H	0.209
8	H	0.182
9	H	0.182

	x	y	z	Total
	-1.412	-3.430	0.000	3.709
CHELPG
AIM
ESP

<r²>	76.755
(<r²>)^1/2	8.761

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

using model chemistry: ROHF/6-31G

States and conformations

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