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	hartrees
Energy at 0K	-191.433636
Energy at 298.15K	-191.438380
HF Energy	-191.433636
Nuclear repulsion energy	111.128900

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3284	3169	3.98
2	A'	3172	3060	3.06
3	A'	3160	3049	5.61
4	A'	3055	2948	3.00
5	A'	1538	1484	6.48
6	A'	1516	1463	17.82
7	A'	1454	1403	13.05
8	A'	1434	1384	43.39
9	A'	1259	1215	51.84
10	A'	1076	1038	3.67
11	A'	952	919	5.70
12	A'	805	777	3.81
13	A'	504	486	11.89
14	A'	396	382	1.84
15	A"	3110	3001	10.82
16	A"	1550	1496	11.53
17	A"	1072	1034	8.95
18	A"	804	775	36.61
19	A"	531	513	3.42
20	A"	430	415	0.05
21	A"	67	65	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.149	0.000
O2	0.541	1.292	0.000
C3	-1.419	-0.000	0.000
C4	0.833	-1.133	0.000
H5	-2.041	0.886	0.000
H6	-1.886	-0.977	0.000
H7	1.892	-0.867	0.000
H8	0.610	-1.737	0.887
H9	0.610	-1.737	-0.887

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2653	1.4264	1.5288	2.1698	2.1968	2.1471	2.1719	2.1719
O2	1.2653		2.3477	2.4431	2.6136	3.3233	2.5470	3.1579	3.1579
C3	1.4264	2.3477		2.5206	1.0829	1.0834	3.4218	2.8144	2.8144
C4	1.5288	2.4431	2.5206		3.5122	2.7235	1.0916	1.0963	1.0963
H5	2.1698	2.6136	1.0829	3.5122		1.8701	4.3054	3.8337	3.8337
H6	2.1968	3.3233	1.0834	2.7235	1.8701		3.7793	2.7560	2.7560
H7	2.1471	2.5470	3.4218	1.0916	4.3054	3.7793		1.7852	1.7852
H8	2.1719	3.1579	2.8144	1.0963	3.8337	2.7560	1.7852		1.7743
H9	2.1719	3.1579	2.8144	1.0963	3.8337	2.7560	1.7852	1.7743

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	119.063	C1	C3	H6	121.560
C1	C4	H7	108.906	C1	C4	H8	110.577
C1	C4	H9	110.577	O2	C1	C3	121.316
O2	C1	C4	121.663	C3	C1	C4	117.021
H5	C3	H6	119.377	H7	C4	H8	109.362
H7	C4	H9	109.362	H8	C4	H9	108.037

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

using model chemistry: B3LYP/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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Number	Element	Mulliken
1	C	0.338
2	O	-0.430
3	C	-0.349
4	C	-0.627
5	H	0.223
6	H	0.199
7	H	0.224
8	H	0.211
9	H	0.211

	x	y	z	Total
	-1.436	-2.328	0.000	2.735
CHELPG
AIM
ESP

	x	y	z
x	5.541	0.297	0.000
y	0.297	5.165	0.000
z	0.000	0.000	2.653

<r²>	77.172
(<r²>)^1/2	8.785

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

using model chemistry: B3LYP/3-21G

States and conformations

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