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	hartrees
Energy at 0K	-190.792933
Energy at 298.15K	-190.797711
Nuclear repulsion energy	81.553697

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3768	3573	26.39
2	A	3170	3006	18.87
3	A	3131	2969	49.04
4	A	3054	2896	40.24
5	A	1547	1467	9.94
6	A	1499	1422	5.32
7	A	1481	1404	2.17
8	A	1423	1349	47.62
9	A	1235	1171	5.12
10	A	1194	1132	1.63
11	A	1095	1038	18.16
12	A	932	884	17.86
13	A	458	434	6.21
14	A	262	249	13.86
15	A	197	187	120.07

Atom	x (Å)	y (Å)	z (Å)
C1	1.116	-0.223	0.021
O2	-0.021	0.605	-0.020
O3	-1.153	-0.270	-0.102
H4	1.962	0.468	0.030
H5	1.135	-0.843	0.926
H6	1.173	-0.865	-0.864
H7	-1.567	-0.100	0.758

	C1	O2	O3	H4	H5	H6	H7
C1		1.4072	2.2729	1.0932	1.0969	1.0949	2.7845
O2	1.4072		1.4336	1.9890	2.0806	2.0735	1.8687
O3	2.2729	1.4336		3.2049	2.5734	2.5193	0.9698
H4	1.0932	1.9890	3.2049		1.7907	1.7884	3.6481
H5	1.0969	2.0806	2.5734	1.7907		1.7908	2.8071
H6	1.0949	2.0735	2.5193	1.7884	1.7908		3.2748
H7	2.7845	1.8687	0.9698	3.6481	2.8071	3.2748

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	106.274	O2	C1	H4	104.699
O2	C1	H5	111.782	O2	C1	H6	111.325
O2	O3	H7	100.283	H4	C1	H5	109.697
H4	C1	H6	109.641	H5	C1	H6	109.583

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

using model chemistry: mPW1PW91/6-31G*

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	-0.240
2	O	-0.289
3	O	-0.419
4	H	0.184
5	H	0.158
6	H	0.180
7	H	0.425

	x	y	z	Total
	0.694	-0.639	1.547	1.812
CHELPG
AIM
ESP

	x	y	z
x	3.874	0.299	-0.207
y	0.299	2.592	0.035
z	-0.207	0.035	2.632

<r²>	45.524
(<r²>)^1/2	6.747

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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