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	hartrees
Energy at 0K	-192.030976
Energy at 298.15K	-192.035488
HF Energy	-191.368095
Nuclear repulsion energy	110.909484

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3271	3177
2	A'	3150	3060
3	A'	3147	3056
4	A'	3028	2941
5	A'	1605	1559
6	A'	1465	1423
7	A'	1448	1407
8	A'	1379	1339
9	A'	1269	1233
10	A'	1053	1023
11	A'	916	890
12	A'	826	802
13	A'	516	501
14	A'	375	364
15	A"	3103	3014
16	A"	1461	1419
17	A"	1010	981
18	A"	717	696
19	A"	497	482
20	A"	344	334
21	A"	30	29

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.147	0.000
O2	0.434	1.313	0.000
C3	-1.438	-0.103	0.000
C4	0.939	-1.055	0.000
H5	-2.121	0.752	0.000
H6	-1.843	-1.120	0.000
H7	1.982	-0.705	0.000
H8	0.756	-1.681	0.892
H9	0.756	-1.681	-0.892

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2440	1.4598	1.5251	2.2053	2.2369	2.1568	2.1700	2.1700
O2	1.2440		2.3470	2.4212	2.6149	3.3323	2.5429	3.1408	3.1408
C3	1.4598	2.3470		2.5605	1.0941	1.0949	3.4724	2.8460	2.8460
C4	1.5251	2.4212	2.5605		3.5532	2.7829	1.1003	1.1049	1.1049
H5	2.2053	2.6149	1.0941	3.5532		1.8928	4.3532	3.8718	3.8718
H6	2.2369	3.3323	1.0949	2.7829	1.8928		3.8476	2.8045	2.8045
H7	2.1568	2.5429	3.4724	1.1003	4.3532	3.8476		1.8035	1.8035
H8	2.1700	3.1408	2.8460	1.1049	3.8718	2.8045	1.8035		1.7833
H9	2.1700	3.1408	2.8460	1.1049	3.8718	2.8045	1.8035	1.7833

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.724	C1	C3	H6	121.578
C1	C4	H7	109.410	C1	C4	H8	110.171
C1	C4	H9	110.171	O2	C1	C3	120.254
O2	C1	C4	121.614	C3	C1	C4	118.132
H5	C3	H6	119.699	H7	C4	H8	109.732
H7	C4	H9	109.732	H8	C4	H9	107.602

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

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

States and conformations

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