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	hartrees
Energy at 0K	-190.621548
Energy at 298.15K	-190.626402
HF Energy	-190.276846
Nuclear repulsion energy	111.231437

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3333	3114	3.27
2	A'	3224	3013	3.33
3	A'	3209	2999	5.62
4	A'	3114	2909	3.93
5	A'	1586	1482	9.71
6	A'	1563	1461	16.50
7	A'	1492	1394	19.22
8	A'	1429	1336	29.63
9	A'	1258	1176	36.52
10	A'	1092	1020	3.17
11	A'	952	889	13.89
12	A'	821	767	1.22
13	A'	522	488	13.72
14	A'	405	379	2.14
15	A"	3172	2964	11.49
16	A"	1596	1491	10.54
17	A"	1118	1045	5.57
18	A"	794	742	39.74
19	A"	556	520	1.36
20	A"	465	434	0.59
21	A"	87	81	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.147	0.000
O2	0.556	1.278	0.000
C3	-1.422	0.024	0.000
C4	0.823	-1.143	0.000
H5	-2.032	0.916	0.000
H6	-1.905	-0.944	0.000
H7	1.881	-0.878	0.000
H8	0.599	-1.742	0.887
H9	0.599	-1.742	-0.887

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2611	1.4276	1.5302	2.1730	2.1947	2.1419	2.1709	2.1709
O2	1.2611		2.3428	2.4362	2.6137	3.3157	2.5309	3.1482	3.1482
C3	1.4276	2.3428		2.5309	1.0808	1.0812	3.4241	2.8270	2.8270
C4	1.5302	2.4362	2.5309		3.5208	2.7354	1.0900	1.0934	1.0934
H5	2.1730	2.6137	1.0808	3.5208		1.8643	4.3049	3.8442	3.8442
H6	2.1947	3.3157	1.0812	2.7354	1.8643		3.7861	2.7738	2.7738
H7	2.1419	2.5309	3.4241	1.0900	4.3049	3.7861		1.7818	1.7818
H8	2.1709	3.1482	2.8270	1.0934	3.8442	2.7738	1.7818		1.7740
H9	2.1709	3.1482	2.8270	1.0934	3.8442	2.7738	1.7818	1.7740

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	119.419	C1	C3	H6	121.427
C1	C4	H7	108.497	C1	C4	H8	110.566
C1	C4	H9	110.566	O2	C1	C3	121.108
O2	C1	C4	121.266	C3	C1	C4	117.626
H5	C3	H6	119.154	H7	C4	H8	109.384
H7	C4	H9	109.384	H8	C4	H9	108.428

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

using model chemistry: CISD/3-21G*

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: CISD/3-21G*

States and conformations

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