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	hartrees
Energy at 0K	-191.892807
Energy at 298.15K	-191.897468
HF Energy	-191.342264
Nuclear repulsion energy	112.098342

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3348	3142	2.65
2	A'	3234	3035	5.31
3	A'	3228	3030	1.45
4	A'	3108	2917	1.47
5	A'	1906	1789	280.43
6	A'	1531	1437	10.80
7	A'	1503	1411	34.32
8	A'	1452	1363	37.82
9	A'	1306	1226	85.81
10	A'	1104	1036	6.64
11	A'	936	878	9.36
12	A'	844	792	0.13
13	A'	542	508	17.70
14	A'	390	366	2.26
15	A"	3180	2985	8.16
16	A"	1534	1440	10.16
17	A"	1072	1006	7.64
18	A"	685	643	41.31
19	A"	534	502	1.49
20	A"	331	311	0.05
21	A"	90	85	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.158	0.000
O2	0.368	1.312	0.000
C3	-1.424	-0.171	0.000
C4	0.979	-1.000	0.000
H5	-2.139	0.642	0.000
H6	-1.782	-1.195	0.000
H7	1.995	-0.605	0.000
H8	0.825	-1.628	0.884
H9	0.825	-1.628	-0.884

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2113	1.4617	1.5168	2.1935	2.2372	2.1358	2.1570	2.1570
O2	1.2113		2.3263	2.3916	2.5955	3.3025	2.5140	3.1041	3.1041
C3	1.4617	2.3263		2.5425	1.0830	1.0844	3.4466	2.8219	2.8219
C4	1.5168	2.3916	2.5425		3.5248	2.7681	1.0900	1.0951	1.0951
H5	2.1935	2.5955	1.0830	3.5248		1.8715	4.3184	3.8372	3.8372
H6	2.2372	3.3025	1.0844	2.7681	1.8715		3.8227	2.7864	2.7864
H7	2.1358	2.5140	3.4466	1.0900	4.3184	3.8227		1.7882	1.7882
H8	2.1570	3.1041	2.8219	1.0951	3.8372	2.7864	1.7882		1.7672
H9	2.1570	3.1041	2.8219	1.0951	3.8372	2.7864	1.7882	1.7672

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.322	C1	C3	H6	122.269
C1	C4	H7	108.941	C1	C4	H8	110.305
C1	C4	H9	110.305	O2	C1	C3	120.704
O2	C1	C4	122.088	C3	C1	C4	117.207
H5	C3	H6	119.410	H7	C4	H8	109.849
H7	C4	H9	109.849	H8	C4	H9	107.581

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

using model chemistry: MP3/6-31G*

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

using model chemistry: MP3/6-31G*

States and conformations

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