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	hartrees
Energy at 0K	-192.132583
Energy at 298.15K	-192.137275
HF Energy	-191.413414
Nuclear repulsion energy	112.500913

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3314	3094	1.86
2	A'	3193	2982	6.95
3	A'	3192	2980	0.76
4	A'	3071	2867	1.90
5	A'	1918	1790	389.51
6	A'	1495	1396	15.79
7	A'	1482	1384	30.96
8	A'	1416	1322	36.35
9	A'	1284	1198	79.68
10	A'	1090	1017	6.86
11	A'	920	859	11.08
12	A'	833	777	0.70
13	A'	537	501	16.91
14	A'	384	358	1.94
15	A"	3141	2933	7.85
16	A"	1502	1402	7.84
17	A"	1056	986	6.29
18	A"	721	673	33.69
19	A"	533	498	0.83
20	A"	330	308	0.05
21	A"	92	86	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.162	0.000
O2	0.355	1.312	0.000
C3	-1.418	-0.188	0.000
C4	0.985	-0.987	0.000
H5	-2.142	0.612	0.000
H6	-1.751	-1.215	0.000
H7	1.997	-0.596	0.000
H8	0.829	-1.613	0.879
H9	0.829	-1.613	-0.879

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2033	1.4608	1.5134	2.1885	2.2271	2.1362	2.1473	2.1473
O2	1.2033		2.3221	2.3838	2.5925	3.2888	2.5174	3.0908	3.0908
C3	1.4608	2.3221		2.5326	1.0786	1.0794	3.4397	2.8025	2.8025
C4	1.5134	2.3838	2.5326		3.5119	2.7450	1.0852	1.0905	1.0905
H5	2.1885	2.5925	1.0786	3.5119		1.8683	4.3116	3.8143	3.8143
H6	2.2271	3.2888	1.0794	2.7450	1.8683		3.7985	2.7541	2.7541
H7	2.1362	2.5174	3.4397	1.0852	4.3116	3.7985		1.7812	1.7812
H8	2.1473	3.0908	2.8025	1.0905	3.8143	2.7541	1.7812		1.7583
H9	2.1473	3.0908	2.8025	1.0905	3.8143	2.7541	1.7812	1.7583

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.267	C1	C3	H6	121.787
C1	C4	H7	109.475	C1	C4	H8	110.041
C1	C4	H9	110.041	O2	C1	C3	120.996
O2	C1	C4	122.256	C3	C1	C4	116.748
H5	C3	H6	119.946	H7	C4	H8	109.904
H7	C4	H9	109.904	H8	C4	H9	107.453

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

using model chemistry: CCD/cc-pVTZ

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/cc-pVTZ

States and conformations

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