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	hartrees
Energy at 0K	-188.167251
Energy at 298.15K	-188.170979
Nuclear repulsion energy	72.680422

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3325	3016	13.28
2	A'	3236	2935	16.75
3	A'	1682	1525	8.22
4	A'	1600	1452	3.88
5	A'	1293	1173	0.16
6	A'	1170	1061	34.16
7	A'	970	880	20.04
8	A'	471	427	3.02
9	A"	3317	3009	30.59
10	A"	1659	1505	6.88
11	A"	1250	1133	0.79
12	A"	187	169	2.55

Atom	x (Å)	y (Å)	z (Å)
C1	1.035	-0.425	0.000
O2	0.000	0.605	0.000
O3	-1.260	-0.042	0.000
H4	1.966	0.119	0.000
H5	0.952	-1.033	0.887
H6	0.952	-1.033	-0.887

	C1	O2	O3	H4	H5	H6
C1		1.4600	2.3269	1.0783	1.0783	1.0783
O2	1.4600		1.4165	2.0250	2.0918	2.0918
O3	2.3269	1.4165		3.2301	2.5811	2.5811
H4	1.0783	2.0250	3.2301		1.7726	1.7726
H5	1.0783	2.0918	2.5811	1.7726		1.7730
H6	1.0783	2.0918	2.5811	1.7726	1.7730

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	107.971	O2	C1	H4	104.839
O2	C1	H5	110.080	O2	C1	H6	110.080
H4	C1	H5	110.556	H4	C1	H6	110.556
H5	C1	H6	110.590

All results from a given calculation for CH₃OO (methylperoxy radical)

using model chemistry: ROHF/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	-0.270
2	O	-0.368
3	O	-0.030
4	H	0.231
5	H	0.219
6	H	0.219

	x	y	z	Total
	2.019	-1.674	0.000	2.623
CHELPG
AIM
ESP

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for CH3OO (methylperoxy radical)

using model chemistry: ROHF/3-21G

States and conformations

All results from a given calculation for CH₃OO (methylperoxy radical)