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	hartrees
Energy at 0K	-190.315789
Energy at 298.15K	-190.320522
HF Energy	-189.792232
Nuclear repulsion energy	80.648530

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3718	3540	27.26
2	A	3167	3016	20.53
3	A	3141	2991	44.26
4	A	3061	2915	32.27
5	A	1560	1485	7.74
6	A	1517	1445	3.59
7	A	1494	1423	3.12
8	A	1404	1337	55.26
9	A	1230	1171	4.69
10	A	1197	1140	2.37
11	A	1079	1028	22.71
12	A	878	836	11.86
13	A	454	432	7.32
14	A	262	249	6.54
15	A	180	171	132.70

Atom	x (Å)	y (Å)	z (Å)
C1	1.126	-0.230	0.026
O2	-0.015	0.619	-0.030
O3	-1.161	-0.287	-0.094
H4	1.980	0.457	0.027
H5	1.126	-0.835	0.941
H6	1.170	-0.882	-0.854
H7	-1.624	-0.016	0.721

	C1	O2	O3	H4	H5	H6	H7
C1		1.4234	2.2913	1.0954	1.0975	1.0961	2.8448
O2	1.4234		1.4629	2.0019	2.0883	2.0824	1.8861
O3	2.2913	1.4629		3.2300	2.5698	2.5224	0.9760
H4	1.0954	2.0019	3.2300		1.7987	1.7959	3.7004
H5	1.0975	2.0883	2.5698	1.7987		1.7961	2.8780
H6	1.0961	2.0824	2.5224	1.7959	1.7961		3.3218
H7	2.8448	1.8861	0.9760	3.7004	2.8780	3.3218

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	105.081	O2	C1	H4	104.509
O2	C1	H5	111.210	O2	C1	H6	110.808
O2	O3	H7	99.367	H4	C1	H5	110.216
H4	C1	H6	110.061	H5	C1	H6	109.925

All results from a given calculation for CH₃OOH (Methyl peroxide)

using model chemistry: QCISD/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	-0.144
2	O	-0.359
3	O	-0.466
4	H	0.176
5	H	0.157
6	H	0.175
7	H	0.461

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	46.266
(<r²>)^1/2	6.802

All results from a given calculation for CH3OOH (Methyl peroxide)

using model chemistry: QCISD/6-31G*

States and conformations

All results from a given calculation for CH₃OOH (Methyl peroxide)