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	hartrees
Energy at 0K	-192.008383
Energy at 298.15K	-192.013056
HF Energy	-191.368624
Nuclear repulsion energy	111.159658

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3292	3292	2.88
2	A'	3172	3172	9.39
3	A'	3169	3169	1.22
4	A'	3050	3050	5.40
5	A'	1624	1624	69.35
6	A'	1481	1481	19.82
7	A'	1461	1461	21.04
8	A'	1397	1397	23.99
9	A'	1284	1284	47.57
10	A'	1065	1065	4.58
11	A'	930	930	4.75
12	A'	837	837	0.94
13	A'	524	524	15.36
14	A'	381	381	2.05
15	A"	3123	3123	11.31
16	A"	1474	1474	6.81
17	A"	1024	1024	3.01
18	A"	728	728	32.06
19	A"	508	508	0.73
20	A"	359	359	0.07
21	A"	85	85	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.146	0.000
O2	0.438	1.306	0.000
C3	-1.437	-0.094	0.000
C4	0.933	-1.057	0.000
H5	-2.112	0.764	0.000
H6	-1.849	-1.107	0.000
H7	1.976	-0.711	0.000
H8	0.750	-1.682	0.890
H9	0.750	-1.682	-0.890

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2399	1.4566	1.5224	2.2006	2.2336	2.1534	2.1671	2.1671
O2	1.2399		2.3400	2.4139	2.6074	3.3246	2.5357	3.1330	3.1330
C3	1.4566	2.3400		2.5578	1.0920	1.0933	3.4674	2.8450	2.8450
C4	1.5224	2.4139	2.5578		3.5480	2.7828	1.0983	1.1032	1.1032
H5	2.2006	2.6074	1.0920	3.5480		1.8890	4.3455	3.8685	3.8685
H6	2.2336	3.3246	1.0933	2.7828	1.8890		3.8451	2.8069	2.8069
H7	2.1534	2.5357	3.4674	1.0983	4.3455	3.8451		1.7994	1.7994
H8	2.1671	3.1330	2.8450	1.1032	3.8685	2.8069	1.7994		1.7808
H9	2.1671	3.1330	2.8450	1.1032	3.8685	2.8069	1.7994	1.7808

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.715	C1	C3	H6	121.661
C1	C4	H7	109.445	C1	C4	H8	110.230
C1	C4	H9	110.230	O2	C1	C3	120.200
O2	C1	C4	121.491	C3	C1	C4	118.309
H5	C3	H6	119.624	H7	C4	H8	109.640
H7	C4	H9	109.640	H8	C4	H9	107.632

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

using model chemistry: CCSD=FULL/aug-cc-pVDZ

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: CCSD=FULL/aug-cc-pVDZ

States and conformations

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