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	hartrees
Energy at 0K	-190.335378
Energy at 298.15K	-190.340099
HF Energy	-189.803100
Nuclear repulsion energy	80.825737

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3833	3581	32.90
2	A	3246	3033	17.32
3	A	3216	3005	41.55
4	A	3119	2914	31.41
5	A	1578	1474	7.37
6	A	1532	1431	3.31
7	A	1503	1405	3.56
8	A	1372	1282	58.59
9	A	1230	1149	6.48
10	A	1204	1125	3.32
11	A	1079	1008	21.77
12	A	871	814	10.45
13	A	450	421	8.07
14	A	267	249	5.47
15	A	166	155	130.18

Atom	x (Å)	y (Å)	z (Å)
C1	1.121	-0.231	0.027
O2	-0.011	0.622	-0.032
O3	-1.159	-0.292	-0.091
H4	1.970	0.447	0.023
H5	1.121	-0.829	0.938
H6	1.163	-0.885	-0.842
H7	-1.621	0.010	0.705

	C1	O2	O3	H4	H5	H6	H7
C1		1.4188	2.2837	1.0872	1.0895	1.0883	2.8353
O2	1.4188		1.4684	1.9896	2.0805	2.0749	1.8740
O3	2.2837	1.4684		3.2173	2.5587	2.5114	0.9691
H4	1.0872	1.9896	3.2173		1.7851	1.7821	3.6820
H5	1.0895	2.0805	2.5587	1.7851		1.7815	2.8777
H6	1.0883	2.0749	2.5114	1.7821	1.7815		3.3089
H7	2.8353	1.8740	0.9691	3.6820	2.8777	3.3089

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	104.544	O2	C1	H4	104.335
O2	C1	H5	111.411	O2	C1	H6	111.022
O2	O3	H7	98.416	H4	C1	H5	110.190
H4	C1	H6	110.000	H5	C1	H6	109.770

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

using model chemistry: MP2=FULL/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	-0.039
2	O	-0.316
3	O	-0.341
4	H	0.124
5	H	0.104
6	H	0.121
7	H	0.348

	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>	46.167
(<r²>)^1/2	6.795

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

using model chemistry: MP2=FULL/6-31G**

States and conformations

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