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	hartrees
Energy at 0K	-192.251571
Energy at 298.15K	-192.256000
HF Energy	-192.251571
Nuclear repulsion energy	111.017451

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3212	3159	5.50
2	A'	3109	3058	6.94
3	A'	3097	3046	4.09
4	A'	2986	2936	3.30
5	A'	1578	1552	60.51
6	A'	1453	1429	14.29
7	A'	1435	1411	24.43
8	A'	1359	1337	30.58
9	A'	1250	1229	48.51
10	A'	1040	1022	3.29
11	A'	906	891	2.89
12	A'	805	792	4.32
13	A'	506	497	12.80
14	A'	371	364	2.15
15	A"	3051	3000	9.85
16	A"	1457	1433	9.09
17	A"	993	977	7.76
18	A"	718	706	27.28
19	A"	479	471	1.96
20	A"	320	314	0.06
21	A"	45	44	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.146	0.000
O2	0.474	1.301	0.000
C3	-1.432	-0.056	0.000
C4	0.900	-1.086	0.000
H5	-2.085	0.820	0.000
H6	-1.884	-1.054	0.000
H7	1.953	-0.770	0.000
H8	0.708	-1.715	0.888
H9	0.708	-1.715	-0.888

	C1	O2	C3	C4	H5	H6	H7	H8	H9
C1		1.2481	1.4461	1.5259	2.1912	2.2335	2.1569	2.1804	2.1804
O2	1.2481		2.3398	2.4246	2.6039	3.3322	2.5444	3.1525	3.1525
C3	1.4461	2.3398		2.5487	1.0932	1.0950	3.4588	2.8491	2.8491
C4	1.5259	2.4246	2.5487		3.5415	2.7834	1.0994	1.1048	1.1048
H5	2.1912	2.6039	1.0932	3.5415		1.8848	4.3394	3.8750	3.8750
H6	2.2335	3.3322	1.0950	2.7834	1.8848		3.8466	2.8179	2.8179
H7	2.1569	2.5444	3.4588	1.0994	4.3394	3.8466		1.7975	1.7975
H8	2.1804	3.1525	2.8491	1.1048	3.8750	2.8179	1.7975		1.7758
H9	2.1804	3.1525	2.8491	1.1048	3.8750	2.8179	1.7975	1.7758

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	118.634	C1	C3	H6	122.428
C1	C4	H7	109.413	C1	C4	H8	110.938
C1	C4	H9	110.938	O2	C1	C3	120.389
O2	C1	C4	121.544	C3	C1	C4	118.067
H5	C3	H6	118.938	H7	C4	H8	109.270
H7	C4	H9	109.270	H8	C4	H9	106.960

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

using model chemistry: PBEPBEultrafine/6-31G*

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	0.417
2	O	-0.414
3	C	-0.330
4	C	-0.577
5	H	0.185
6	H	0.166
7	H	0.192
8	H	0.181
9	H	0.181

	x	y	z	Total
	-1.303	-2.473	0.000	2.796
CHELPG
AIM
ESP

	x	y	z
x	6.146	0.236	0.000
y	0.236	5.795	0.000
z	0.000	0.000	3.131

<r²>	77.358
(<r²>)^1/2	8.795

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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