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	hartrees
Energy at 0K	-189.943942
Energy at 298.15K	-189.948327
HF Energy	-189.943942
Nuclear repulsion energy	109.656087

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3588	3168	0.75
2	A'	3533	3119	0.13
3	A'	3413	3013	12.55
4	A'	3344	2953	0.22
5	A'	1671	1475	4.96
6	A'	1598	1411	9.93
7	A'	1545	1365	6.08
8	A'	1451	1281	32.61
9	A'	1251	1105	3.85
10	A'	1064	939	1.80
11	A'	977	863	8.40
12	A'	871	769	1.86
13	A'	486	429	5.81
14	A'	381	337	1.25
15	A"	3512	3101	0.04
16	A"	1671	1475	5.73
17	A"	1101	972	4.85
18	A"	745	658	19.52
19	A"	509	450	0.24
20	A"	450	397	2.80
21	A"	54	48	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.143	0.000
O2	0.684	1.253	0.000
C3	-1.422	0.148	0.000
C4	0.722	-1.231	0.000
H5	-1.972	1.095	0.000
H6	-2.003	-0.780	0.000
H7	1.808	-1.078	0.000
H8	0.446	-1.813	0.889
H9	0.446	-1.813	-0.889

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.3037	1.4218	1.5520	2.1899	2.2050	2.1812	2.1943	2.1943
O2	1.3037		2.3779	2.4839	2.6608	3.3690	2.5872	3.2008	3.2008
C3	1.4218	2.3779		2.5491	1.0952	1.0950	3.4543	2.8506	2.8506
C4	1.5520	2.4839	2.5491		3.5593	2.7617	1.0963	1.0980	1.0980
H5	2.1899	2.6608	1.0952	3.5593		1.8754	4.3598	3.8853	3.8853
H6	2.2050	3.3690	1.0950	2.7617	1.8754		3.8218	2.8024	2.8024
H7	2.1812	2.5872	3.4543	1.0963	4.3598	3.8218		1.7845	1.7845
H8	2.1943	3.2008	2.8506	1.0980	3.8853	2.8024	1.7845		1.7784
H9	2.1943	3.2008	2.8506	1.0980	3.8853	2.8024	1.7845	1.7784

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	120.377	C1	C3	H6	121.818
C1	C4	H7	109.699	C1	C4	H8	110.627
C1	C4	H9	110.627	O2	C1	C3	121.434
O2	C1	C4	120.625	C3	C1	C4	117.941
H5	C3	H6	117.805	H7	C4	H8	108.835
H7	C4	H9	108.835	H8	C4	H9	108.168

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

using model chemistry: B1B95/STO-3G

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	0.105
2	O	-0.159
3	C	-0.137
4	C	-0.248
5	H	0.092
6	H	0.087
7	H	0.089
8	H	0.085
9	H	0.085

	x	y	z	Total
	-1.101	-1.368	0.000	1.756
CHELPG
AIM
ESP

	x	y	z
x	3.699	0.255	0.000
y	0.255	3.117	0.000
z	0.000	0.000	1.380

<r²>	77.545
(<r²>)^1/2	8.806

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

using model chemistry: B1B95/STO-3G

States and conformations

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