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	hartrees
Energy at 0K	-190.070806
Energy at 298.15K	-190.075291
HF Energy	-189.713000
Nuclear repulsion energy	77.673491

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3558	3404	15.28
2	A	3193	3055	14.20
3	A	3181	3043	35.59
4	A	3079	2946	18.52
5	A	1582	1513	7.34
6	A	1536	1470	5.40
7	A	1495	1430	0.32
8	A	1309	1253	55.16
9	A	1174	1123	0.36
10	A	1160	1110	21.07
11	A	967	926	21.84
12	A	754	721	3.16
13	A	392	375	22.12
14	A	227	217	16.34
15	A	129	123	191.31

Atom	x (Å)	y (Å)	z (Å)
C1	1.173	-0.241	0.000
O2	0.007	0.657	-0.000
O3	-1.193	-0.356	-0.000
H4	2.026	0.446	-0.000
H5	1.171	-0.865	0.900
H6	1.171	-0.865	-0.900
H7	-1.912	0.322	0.000

	C1	O2	O3	H4	H5	H6	H7
C1		1.4720	2.3687	1.0952	1.0950	1.0950	3.1359
O2	1.4720		1.5707	2.0299	2.1171	2.1171	1.9481
O3	2.3687	1.5707		3.3172	2.5805	2.5802	0.9885
H4	1.0952	2.0299	3.3172		1.8050	1.8050	3.9398
H5	1.0950	2.1171	2.5805	1.8050		1.8003	3.4241
H6	1.0950	2.1171	2.5802	1.8050	1.8003		3.4242
H7	3.1359	1.9481	0.9885	3.9398	3.4241	3.4242

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	102.194	O2	C1	H4	103.532
O2	C1	H5	110.263	O2	C1	H6	110.262
O2	O3	H7	96.485	H4	C1	H5	110.999
H4	C1	H6	111.000	H5	C1	H6	110.586

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

using model chemistry: MP2/6-31G

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	-0.123
2	O	-0.351
3	O	-0.405
4	H	0.163
5	H	0.158
6	H	0.158
7	H	0.401

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: MP2/6-31G

States and conformations

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