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	hartrees
Energy at 0K	-190.584813
Energy at 298.15K	-190.589579
HF Energy	-189.876771
Nuclear repulsion energy	81.520973

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3818	3625	42.43
2	A	3185	3024	12.78
3	A	3155	2996	34.30
4	A	3082	2926	32.93
5	A	1544	1466	8.69
6	A	1499	1423	6.28
7	A	1474	1399	1.18
8	A	1377	1308	55.76
9	A	1222	1160	6.80
10	A	1192	1132	2.67
11	A	1081	1027	19.18
12	A	890	845	13.18
13	A	455	432	6.39
14	A	266	252	5.68
15	A	183	174	113.11

Atom	x (Å)	y (Å)	z (Å)
C1	1.112	-0.228	0.023
O2	-0.016	0.614	-0.024
O3	-1.152	-0.278	-0.099
H4	1.962	0.446	0.026
H5	1.118	-0.835	0.925
H6	1.156	-0.870	-0.851
H7	-1.571	-0.066	0.743

	C1	O2	O3	H4	H5	H6	H7
C1		1.4086	2.2676	1.0844	1.0867	1.0855	2.7834
O2	1.4086		1.4464	1.9852	2.0704	2.0639	1.8635
O3	2.2676	1.4464		3.1988	2.5515	2.4980	0.9644
H4	1.0844	1.9852	3.1988		1.7773	1.7751	3.6415
H5	1.0867	2.0704	2.5515	1.7773		1.7765	2.8035
H6	1.0855	2.0639	2.4980	1.7751	1.7765		3.2596
H7	2.7834	1.8635	0.9644	3.6415	2.8035	3.2596

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	105.160	O2	C1	H4	104.811
O2	C1	H5	111.485	O2	C1	H6	111.029
O2	O3	H7	99.289	H4	C1	H5	109.889
H4	C1	H6	109.785	H5	C1	H6	109.737

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

using model chemistry: MP2=FULL/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	-0.114
2	O	-0.180
3	O	-0.241
4	H	0.112
5	H	0.080
6	H	0.097
7	H	0.246

	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>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: MP2=FULL/cc-pVTZ

States and conformations

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