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	hartrees
Energy at 0K	-192.040476
Energy at 298.15K	-192.045016
HF Energy	-191.408613
Nuclear repulsion energy	111.915128

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3308	3158	3.08
2	A'	3190	3045	4.92
3	A'	3186	3041	6.27
4	A'	3072	2932	6.19
5	A'	1632	1558	59.72
6	A'	1509	1440	9.55
7	A'	1492	1424	23.15
8	A'	1433	1368	22.32
9	A'	1291	1232	61.62
10	A'	1086	1037	4.76
11	A'	944	901	5.82
12	A'	835	797	1.00
13	A'	536	511	13.73
14	A'	390	372	1.40
15	A"	3140	2997	13.28
16	A"	1497	1428	8.87
17	A"	1041	994	1.02
18	A"	613	585	37.96
19	A"	498	475	1.83
20	A"	336	321	0.07
21	A"	48	46	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.149	0.000
O2	0.445	1.297	0.000
C3	-1.426	-0.085	0.000
C4	0.918	-1.059	0.000
H5	-2.093	0.766	0.000
H6	-1.838	-1.086	0.000
H7	1.954	-0.727	0.000
H8	0.732	-1.676	0.882
H9	0.732	-1.676	-0.882

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2314	1.4453	1.5169	2.1819	2.2140	2.1416	2.1550	2.1550
O2	1.2314		2.3264	2.4027	2.5929	3.2998	2.5248	3.1142	3.1142
C3	1.4453	2.3264		2.5386	1.0809	1.0818	3.4411	2.8230	2.8230
C4	1.5169	2.4027	2.5386		3.5207	2.7563	1.0880	1.0924	1.0924
H5	2.1819	2.5929	1.0809	3.5207		1.8688	4.3138	3.8370	3.8370
H6	2.2140	3.2998	1.0818	2.7563	1.8688		3.8093	2.7811	2.7811
H7	2.1416	2.5248	3.4411	1.0880	4.3138	3.8093		1.7807	1.7807
H8	2.1550	3.1142	2.8230	1.0924	3.8370	2.7811	1.7807		1.7643
H9	2.1550	3.1142	2.8230	1.0924	3.8370	2.7811	1.7807	1.7643

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.765	C1	C3	H6	121.678
C1	C4	H7	109.502	C1	C4	H8	110.294
C1	C4	H9	110.294	O2	C1	C3	120.496
O2	C1	C4	121.562	C3	C1	C4	117.941
H5	C3	H6	119.557	H7	C4	H8	109.512
H7	C4	H9	109.512	H8	C4	H9	107.700

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

using model chemistry: CCSD/TZVP

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/TZVP

States and conformations

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