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	hartrees
Energy at 0K	-190.345903
Energy at 298.15K	-190.350674
HF Energy	-189.804513
Nuclear repulsion energy	81.074060

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3871	3629	28.31
2	A	3224	3023	21.52
3	A	3196	2997	45.47
4	A	3110	2916	32.48
5	A	1576	1478	7.18
6	A	1534	1438	2.84
7	A	1511	1417	5.10
8	A	1411	1323	57.77
9	A	1244	1166	6.18
10	A	1208	1132	3.32
11	A	1105	1036	21.09
12	A	908	852	12.31
13	A	460	431	6.73
14	A	260	243	6.45
15	A	188	176	128.71

Atom	x (Å)	y (Å)	z (Å)
C1	1.122	-0.228	0.025
O2	-0.018	0.616	-0.027
O3	-1.156	-0.283	-0.095
H4	1.971	0.454	0.029
H5	1.125	-0.834	0.932
H6	1.168	-0.874	-0.851
H7	-1.606	-0.040	0.724

	C1	O2	O3	H4	H5	H6	H7
C1		1.4190	2.2825	1.0887	1.0911	1.0897	2.8229
O2	1.4190		1.4526	1.9961	2.0805	2.0748	1.8755
O3	2.2825	1.4526		3.2156	2.5620	2.5145	0.9663
H4	1.0887	1.9961	3.2156		1.7863	1.7841	3.6775
H5	1.0911	2.0805	2.5620	1.7863		1.7839	2.8521
H6	1.0897	2.0748	2.5145	1.7841	1.7839		3.2976
H7	2.8229	1.8755	0.9663	3.6775	2.8521	3.2976

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	105.272	O2	C1	H4	104.731
O2	C1	H5	111.293	O2	C1	H6	110.910
O2	O3	H7	99.712	H4	C1	H5	110.068
H4	C1	H6	109.971	H5	C1	H6	109.768

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

using model chemistry: CCD/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	0.008
2	O	-0.369
3	O	-0.371
4	H	0.127
5	H	0.108
6	H	0.127
7	H	0.369

	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>	45.919
(<r²>)^1/2	6.776

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

using model chemistry: CCD/6-31G**

States and conformations

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