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	hartrees
Energy at 0K	-191.951283
Energy at 298.15K	-191.955878
HF Energy	-191.356588
Nuclear repulsion energy	112.046987

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3367	3173	2.71
2	A'	3246	3059	7.00
3	A'	3241	3054	1.65
4	A'	3115	2935	3.09
5	A'	1889	1780	372.70
6	A'	1524	1436	10.68
7	A'	1508	1421	29.24
8	A'	1449	1365	31.78
9	A'	1302	1226	86.78
10	A'	1102	1039	8.41
11	A'	936	882	10.89
12	A'	841	793	0.28
13	A'	540	509	16.23
14	A'	390	367	2.18
15	A"	3193	3009	9.48
16	A"	1523	1435	9.06
17	A"	1061	1000	3.97
18	A"	666	627	45.73
19	A"	527	497	2.02
20	A"	305	287	0.01
21	A"	70	66	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.157	0.000
O2	0.369	1.315	0.000
C3	-1.426	-0.173	0.000
C4	0.980	-1.000	0.000
H5	-2.141	0.635	0.000
H6	-1.774	-1.196	0.000
H7	1.994	-0.611	0.000
H8	0.822	-1.624	0.881
H9	0.822	-1.624	-0.881

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2156	1.4632	1.5163	2.1935	2.2307	2.1370	2.1504	2.1504
O2	1.2156		2.3312	2.3946	2.6000	3.3009	2.5205	3.1020	3.1020
C3	1.4632	2.3312		2.5437	1.0793	1.0806	3.4477	2.8163	2.8163
C4	1.5163	2.3946	2.5437		3.5233	2.7606	1.0862	1.0913	1.0913
H5	2.1935	2.6000	1.0793	3.5233		1.8678	4.3187	3.8285	3.8285
H6	2.2307	3.3009	1.0806	2.7606	1.8678		3.8129	2.7739	2.7739
H7	2.1370	2.5205	3.4477	1.0862	4.3187	3.8129		1.7826	1.7826
H8	2.1504	3.1020	2.8163	1.0913	3.8285	2.7739	1.7826		1.7620
H9	2.1504	3.1020	2.8163	1.0913	3.8285	2.7739	1.7826	1.7620

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.466	C1	C3	H6	121.827
C1	C4	H7	109.288	C1	C4	H8	110.039
C1	C4	H9	110.039	O2	C1	C3	120.695
O2	C1	C4	122.074	C3	C1	C4	117.231
H5	C3	H6	119.707	H7	C4	H8	109.899
H7	C4	H9	109.899	H8	C4	H9	107.660

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

using model chemistry: CCD/6-31+G**

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

using model chemistry: CCD/6-31+G**

States and conformations

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