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	hartrees
Energy at 0K	-190.105707
Energy at 298.15K	-190.110135
HF Energy	-189.760848
Nuclear repulsion energy	77.442519

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3573	3441	13.78
2	A	3179	3062	21.16
3	A	3165	3049	46.75
4	A	3042	2930	32.19
5	A	1548	1491	9.02
6	A	1502	1447	7.11
7	A	1468	1414	0.26
8	A	1303	1255	56.98
9	A	1150	1108	0.07
10	A	1147	1105	18.31
11	A	962	927	25.00
12	A	763	734	5.13
13	A	387	373	22.67
14	A	223	215	23.54
15	A	109	105	196.67

Atom	x (Å)	y (Å)	z (Å)
C1	1.183	-0.239	0.000
O2	-0.002	0.655	-0.000
O3	-1.193	-0.357	-0.000
H4	2.030	0.464	-0.000
H5	1.184	-0.863	0.907
H6	1.183	-0.863	-0.907
H7	-1.932	0.308	0.000

	C1	O2	O3	H4	H5	H6	H7
C1		1.4848	2.3786	1.1008	1.1008	1.1008	3.1621
O2	1.4848		1.5624	2.0413	2.1294	2.1294	1.9602
O3	2.3786	1.5624		3.3256	2.5935	2.5933	0.9935
H4	1.1008	2.0413	3.3256		1.8166	1.8166	3.9646
H5	1.1008	2.1294	2.5935	1.8166		1.8134	3.4491
H6	1.1008	2.1294	2.5933	1.8166	1.8134		3.4493
H7	3.1621	1.9602	0.9935	3.9646	3.4491	3.4493

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	102.601	O2	C1	H4	103.274
O2	C1	H5	110.000	O2	C1	H6	109.999
O2	O3	H7	97.668	H4	C1	H5	111.204
H4	C1	H6	111.207	H5	C1	H6	110.907

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

using model chemistry: MP2/LANL2DZ

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	-0.313
2	O	-0.267
3	O	-0.391
4	H	0.190
5	H	0.197
6	H	0.197
7	H	0.388

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: MP2/LANL2DZ

States and conformations

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