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	hartrees
Energy at 0K	-189.756800
Energy at 298.15K	-189.761309
Nuclear repulsion energy	77.620776

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3229	3212	2.35
2	A	3030	3013	22.46
3	A	3000	2984	59.41
4	A	2945	2929	32.28
5	A	1546	1537	10.01
6	A	1487	1479	4.59
7	A	1430	1422	2.28
8	A	1260	1253	40.74
9	A	1127	1121	2.55
10	A	1108	1102	3.44
11	A	938	933	7.07
12	A	838	833	9.77
13	A	393	390	11.64
14	A	241	240	5.56
15	A	127	126	121.45

Atom	x (Å)	y (Å)	z (Å)
C1	1.160	-0.246	0.032
O2	-0.001	0.664	-0.042
O3	-1.197	-0.333	-0.076
H4	2.028	0.434	0.015
H5	1.160	-0.840	0.962
H6	1.200	-0.922	-0.839
H7	-1.764	0.154	0.616

	C1	O2	O3	H4	H5	H6	H7
C1		1.4758	2.3609	1.1029	1.1037	1.1031	3.0078
O2	1.4758		1.5574	2.0426	2.1478	2.1426	1.9495
O3	2.3609	1.5574		3.3165	2.6248	2.5842	1.0184
H4	1.1029	2.0426	3.3165		1.8091	1.8031	3.8494
H5	1.1037	2.1478	2.6248	1.8091		1.8033	3.1069
H6	1.1031	2.1426	2.5842	1.8031	1.8033		3.4729
H7	3.0078	1.9495	1.0184	3.8494	3.1069	3.4729

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	102.185	O2	C1	H4	103.822
O2	C1	H5	111.935	O2	C1	H6	111.551
O2	O3	H7	96.118	H4	C1	H5	110.142
H4	C1	H6	109.647	H5	C1	H6	109.606

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

using model chemistry: BLYP/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	-0.291
2	O	-0.267
3	O	-0.330
4	H	0.190
5	H	0.174
6	H	0.188
7	H	0.336

	x	y	z	Total
	0.438	-0.212	1.248	1.339
CHELPG
AIM
ESP

	x	y	z
x	4.248	0.170	-0.352
y	0.170	2.498	0.172
z	-0.352	0.172	2.196

<r²>	48.642
(<r²>)^1/2	6.974

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

using model chemistry: BLYP/3-21G

States and conformations

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