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	hartrees
Energy at 0K	-189.282304
Energy at 298.15K	-189.286091
HF Energy	-189.282304
Nuclear repulsion energy	76.199816

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3284	2971	17.97
2	A'	3189	2885	32.67
3	A'	1618	1464	11.96
4	A'	1588	1437	1.05
5	A'	1335	1208	17.82
6	A'	1281	1158	66.38
7	A'	1057	956	30.06
8	A'	534	483	4.98
9	A"	3268	2956	29.96
10	A"	1602	1449	7.94
11	A"	1266	1145	2.57
12	A"	178	161	0.76

Atom	x (Å)	y (Å)	z (Å)
C1	0.978	-0.468	0.000
O2	0.000	0.553	0.000
O3	-1.195	0.062	0.000
H4	1.932	0.038	0.000
H5	0.877	-1.076	0.887
H6	0.877	-1.076	-0.887

	C1	O2	O3	H4	H5	H6
C1		1.4145	2.2368	1.0791	1.0803	1.0803
O2	1.4145		1.2916	1.9992	2.0525	2.0525
O3	2.2368	1.2916		3.1262	2.5250	2.5250
H4	1.0791	1.9992	3.1262		1.7720	1.7720
H5	1.0803	2.0525	2.5250	1.7720		1.7742
H6	1.0803	2.0525	2.5250	1.7720	1.7742

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	111.416	O2	C1	H4	105.809
O2	C1	H5	109.984	O2	C1	H6	109.984
H4	C1	H5	110.287	H4	C1	H6	110.287
H5	C1	H6	110.394

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

using model chemistry: HF/daug-cc-pVTZ

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	-1.079
2	O	-0.409
3	O	-0.405
4	H	0.713
5	H	0.590
6	H	0.590

	x	y	z	Total
	2.014	-1.246	0.000	2.368
CHELPG
AIM
ESP

	x	y	z
x	4.248	-0.041	0.000
y	-0.041	3.040	0.000
z	0.000	0.000	2.855

<r²>	41.014
(<r²>)^1/2	6.404

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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