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	hartrees
Energy at 0K	-191.833082
Energy at 298.15K	-191.837824
HF Energy	-191.342905
Nuclear repulsion energy	112.319773

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3393	3141	2.99
2	A'	3276	3033	5.85
3	A'	3274	3031	3.24
4	A'	3153	2919	3.40
5	A'	1791	1658	94.00
6	A'	1561	1445	10.48
7	A'	1534	1420	28.35
8	A'	1488	1377	30.46
9	A'	1331	1232	74.95
10	A'	1124	1041	5.33
11	A'	963	892	8.05
12	A'	863	799	0.03
13	A'	548	507	17.95
14	A'	396	367	2.37
15	A"	3222	2983	11.54
16	A"	1564	1448	9.28
17	A"	1091	1010	6.14
18	A"	714	661	41.21
19	A"	540	500	0.71
20	A"	370	343	0.12
21	A"	84	77	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.151	0.000
O2	0.405	1.299	0.000
C3	-1.423	-0.125	0.000
C4	0.948	-1.027	0.000
H5	-2.110	0.707	0.000
H6	-1.813	-1.133	0.000
H7	1.971	-0.662	0.000
H8	0.783	-1.650	0.880
H9	0.783	-1.650	-0.880

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2171	1.4499	1.5125	2.1817	2.2219	2.1322	2.1524	2.1524
O2	1.2171		2.3174	2.3891	2.5833	3.2914	2.5100	3.1012	3.1012
C3	1.4499	2.3174		2.5371	1.0788	1.0802	3.4364	2.8225	2.8225
C4	1.5125	2.3891	2.5371		3.5153	2.7635	1.0861	1.0909	1.0909
H5	2.1817	2.5833	1.0788	3.5153		1.8631	4.3043	3.8337	3.8337
H6	2.2219	3.2914	1.0802	2.7635	1.8631		3.8135	2.7897	2.7897
H7	2.1322	2.5100	3.4364	1.0861	4.3043	3.8135		1.7785	1.7785
H8	2.1524	3.1012	2.8225	1.0909	3.8337	2.7897	1.7785		1.7601
H9	2.1524	3.1012	2.8225	1.0909	3.8337	2.7897	1.7785	1.7601

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.523	C1	C3	H6	122.174
C1	C4	H7	109.173	C1	C4	H8	110.489
C1	C4	H9	110.489	O2	C1	C3	120.418
O2	C1	C4	121.765	C3	C1	C4	117.817
H5	C3	H6	119.303	H7	C4	H8	109.560
H7	C4	H9	109.560	H8	C4	H9	107.548

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

using model chemistry: CISD/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: CISD/6-31G*

States and conformations

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