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	hartrees
Energy at 0K	-189.804943
Energy at 298.15K	-189.809433
Nuclear repulsion energy	78.725856

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3414	3284	3.99
2	A	3128	3009	17.75
3	A	3102	2985	48.25
4	A	3039	2924	25.36
5	A	1586	1526	8.95
6	A	1529	1471	5.82
7	A	1472	1416	1.40
8	A	1347	1296	48.88
9	A	1165	1121	4.73
10	A	1152	1109	2.01
11	A	1024	985	9.23
12	A	893	859	13.85
13	A	407	392	15.34
14	A	234	225	5.01
15	A	87	84	150.35

Atom	x (Å)	y (Å)	z (Å)
C1	1.153	-0.232	0.025
O2	-0.011	0.648	-0.033
O3	-1.167	-0.347	-0.047
H4	2.008	0.450	0.005
H5	1.159	-0.824	0.945
H6	1.187	-0.898	-0.843
H7	-1.846	0.251	0.386

	C1	O2	O3	H4	H5	H6	H7
C1		1.4593	2.3240	1.0941	1.0946	1.0947	3.0584
O2	1.4593		1.5254	2.0290	2.1189	2.1163	1.9237
O3	2.3240	1.5254		3.2746	2.5735	2.5458	1.0024
H4	1.0941	2.0290	3.2746		1.7966	1.7920	3.8779
H5	1.0946	2.1189	2.5735	1.7966		1.7902	3.2395
H6	1.0947	2.1163	2.5458	1.7920	1.7902		3.4682
H7	3.0584	1.9237	1.0024	3.8779	3.2395	3.4682

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	102.249	O2	C1	H4	104.326
O2	C1	H5	111.331	O2	C1	H6	111.114
O2	O3	H7	96.925	H4	C1	H5	110.335
H4	C1	H6	109.914	H5	C1	H6	109.714

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

using model chemistry: B3LYP/3-21G*

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	-0.298
2	O	-0.300
3	O	-0.356
4	H	0.203
5	H	0.191
6	H	0.199
7	H	0.360

	x	y	z	Total
	0.313	-0.011	0.864	0.919
CHELPG
AIM
ESP

	x	y	z
x	4.137	0.142	-0.245
y	0.142	2.479	0.128
z	-0.245	0.128	1.941

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/3-21G*

States and conformations

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