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	hartrees
Energy at 0K	-191.970401
Energy at 298.15K	-191.975091
HF Energy	-191.357918
Nuclear repulsion energy	111.253747

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3306	3306	2.75
2	A'	3196	3196	7.23
3	A'	3182	3182	1.97
4	A'	3073	3073	5.88
5	A'	1664	1664	58.36
6	A'	1482	1482	17.43
7	A'	1466	1466	22.52
8	A'	1405	1405	24.33
9	A'	1283	1283	51.49
10	A'	1070	1070	4.14
11	A'	930	930	4.53
12	A'	839	839	1.06
13	A'	526	526	15.87
14	A'	381	381	1.16
15	A"	3152	3152	12.08
16	A"	1482	1482	7.26
17	A"	1031	1031	3.63
18	A"	706	706	28.12
19	A"	512	512	1.13
20	A"	372	372	0.05
21	A"	92	92	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.151	0.000
O2	0.421	1.311	0.000
C3	-1.433	-0.115	0.000
C4	0.944	-1.044	0.000
H5	-2.121	0.735	0.000
H6	-1.834	-1.134	0.000
H7	1.984	-0.688	0.000
H8	0.769	-1.673	0.891
H9	0.769	-1.673	-0.891

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2338	1.4577	1.5230	2.1996	2.2393	2.1544	2.1708	2.1708
O2	1.2338		2.3392	2.4124	2.6060	3.3260	2.5377	3.1334	3.1334
C3	1.4577	2.3392		2.5519	1.0937	1.0949	3.4650	2.8406	2.8406
C4	1.5230	2.4124	2.5519		3.5436	2.7787	1.0997	1.1041	1.1041
H5	2.1996	2.6060	1.0937	3.5436		1.8915	4.3447	3.8657	3.8657
H6	2.2393	3.3260	1.0949	2.7787	1.8915		3.8437	2.8029	2.8029
H7	2.1544	2.5377	3.4650	1.0997	4.3447	3.8437		1.7999	1.7999
H8	2.1708	3.1334	2.8406	1.1041	3.8657	2.8029	1.7999		1.7811
H9	2.1708	3.1334	2.8406	1.1041	3.8657	2.8029	1.7999	1.7811

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.415	C1	C3	H6	121.985
C1	C4	H7	109.400	C1	C4	H8	110.426
C1	C4	H9	110.426	O2	C1	C3	120.488
O2	C1	C4	121.757	C3	C1	C4	117.755
H5	C3	H6	119.600	H7	C4	H8	109.516
H7	C4	H9	109.516	H8	C4	H9	107.528

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

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

States and conformations

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