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	hartrees
Energy at 0K	-190.865007
Energy at 298.15K	-190.869734
HF Energy	-190.865007
Nuclear repulsion energy	81.550558

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3852	3678	41.18
2	A	3154	3012	15.07
3	A	3106	2966	43.50
4	A	3033	2896	38.36
5	A	1514	1446	9.66
6	A	1473	1406	7.23
7	A	1465	1399	0.87
8	A	1398	1335	49.85
9	A	1221	1166	4.41
10	A	1185	1132	1.43
11	A	1091	1042	19.30
12	A	933	891	21.30
13	A	460	440	7.68
14	A	253	241	9.59
15	A	161	154	139.22

Atom	x (Å)	y (Å)	z (Å)
C1	1.125	-0.215	0.025
O2	-0.028	0.593	-0.026
O3	-1.151	-0.275	-0.095
H4	1.959	0.487	0.033
H5	1.150	-0.829	0.931
H6	1.197	-0.859	-0.856
H7	-1.626	-0.049	0.710

	C1	O2	O3	H4	H5	H6	H7
C1		1.4089	2.2796	1.0900	1.0951	1.0935	2.8402
O2	1.4089		1.4206	1.9908	2.0797	2.0732	1.8726
O3	2.2796	1.4206		3.2042	2.5793	2.5363	0.9622
H4	1.0900	1.9908	3.2042		1.7865	1.7839	3.6875
H5	1.0951	2.0797	2.5793	1.7865		1.7883	2.8923
H6	1.0935	2.0732	2.5363	1.7839	1.7883		3.3290
H7	2.8402	1.8726	0.9622	3.6875	2.8923	3.3290

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	107.349	O2	C1	H4	104.906
O2	C1	H5	111.704	O2	C1	H6	111.271
O2	O3	H7	101.881	H4	C1	H5	109.686
H4	C1	H6	109.570	H5	C1	H6	109.596

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

using model chemistry: wB97X-D/TZVP

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	-0.164
2	O	-0.188
3	O	-0.284
4	H	0.125
5	H	0.102
6	H	0.121
7	H	0.288

	x	y	z	Total
	0.650	-0.418	1.444	1.638
CHELPG
AIM
ESP

	x	y	z
x	4.250	0.253	-0.152
y	0.253	3.081	0.038
z	-0.152	0.038	3.008

<r²>	45.864
(<r²>)^1/2	6.772

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

using model chemistry: wB97X-D/TZVP

States and conformations

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