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	hartrees
Energy at 0K	-192.451769
Energy at 298.15K	-192.456384
HF Energy	-192.451769
Nuclear repulsion energy	112.406020

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3285	3154	3.66
2	A'	3181	3054	6.98
3	A'	3165	3038	2.67
4	A'	3062	2940	3.57
5	A'	1626	1562	75.43
6	A'	1474	1416	17.72
7	A'	1456	1398	36.01
8	A'	1389	1334	35.31
9	A'	1278	1227	46.36
10	A'	1063	1021	5.04
11	A'	926	889	3.59
12	A'	833	799	2.63
13	A'	525	504	15.40
14	A'	377	362	1.90
15	A"	3131	3006	11.09
16	A"	1478	1419	10.19
17	A"	1023	982	6.17
18	A"	750	720	29.23
19	A"	509	488	1.45
20	A"	373	358	0.06
21	A"	49	47	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.144	0.000
O2	0.465	1.281	0.000
C3	-1.418	-0.054	0.000
C4	0.895	-1.072	0.000
H5	-2.057	0.819	0.000
H6	-1.865	-1.039	0.000
H7	1.933	-0.753	0.000
H8	0.705	-1.691	0.879
H9	0.705	-1.691	-0.879

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2277	1.4322	1.5102	2.1647	2.2087	2.1315	2.1534	2.1534
O2	1.2277		2.3081	2.3917	2.5640	3.2878	2.5084	3.1078	3.1078
C3	1.4322	2.3081		2.5275	1.0810	1.0820	3.4239	2.8217	2.8217
C4	1.5102	2.3917	2.5275		3.5054	2.7596	1.0864	1.0913	1.0913
H5	2.1647	2.5640	1.0810	3.5054		1.8678	4.2887	3.8339	3.8339
H6	2.2087	3.2878	1.0820	2.7596	1.8678		3.8087	2.7931	2.7931
H7	2.1315	2.5084	3.4239	1.0864	4.2887	3.8087		1.7775	1.7775
H8	2.1534	3.1078	2.8217	1.0913	3.8339	2.7931	1.7775		1.7580
H9	2.1534	3.1078	2.8217	1.0913	3.8339	2.7931	1.7775	1.7580

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.263	C1	C3	H6	122.305
C1	C4	H7	109.258	C1	C4	H8	110.708
C1	C4	H9	110.708	O2	C1	C3	120.205
O2	C1	C4	121.410	C3	C1	C4	118.385
H5	C3	H6	119.432	H7	C4	H8	109.411
H7	C4	H9	109.411	H8	C4	H9	107.310

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

using model chemistry: B1B95/6-311G**

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	0.149
2	O	-0.301
3	C	-0.203
4	C	-0.365
5	H	0.154
6	H	0.135
7	H	0.150
8	H	0.141
9	H	0.141

	x	y	z	Total
	-1.362	-2.609	0.000	2.943
CHELPG
AIM
ESP

	x	y	z
x	6.284	0.228	0.000
y	0.228	5.867	0.000
z	0.000	0.000	3.536

<r²>	76.051
(<r²>)^1/2	8.721

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

using model chemistry: B1B95/6-311G**

States and conformations

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