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	hartrees
Energy at 0K	-190.809800
Energy at 298.15K	-190.814556
Nuclear repulsion energy	81.544248

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3771	3613	38.90
2	A	3160	3028	14.17
3	A	3111	2981	46.65
4	A	3028	2902	39.42
5	A	1492	1430	11.43
6	A	1439	1379	7.20
7	A	1431	1372	2.23
8	A	1389	1331	43.34
9	A	1212	1161	8.10
10	A	1164	1116	2.08
11	A	1084	1039	16.77
12	A	920	882	17.97
13	A	456	437	5.77
14	A	261	250	10.29
15	A	183	175	111.54

Atom	x (Å)	y (Å)	z (Å)
C1	1.115	-0.221	0.022
O2	-0.022	0.602	-0.021
O3	-1.153	-0.270	-0.102
H4	1.966	0.475	0.034
H5	1.137	-0.847	0.931
H6	1.181	-0.866	-0.869
H7	-1.570	-0.096	0.757

	C1	O2	O3	H4	H5	H6	H7
C1		1.4052	2.2727	1.0991	1.1037	1.1017	2.7869
O2	1.4052		1.4306	1.9933	2.0857	2.0798	1.8672
O3	2.2727	1.4306		3.2099	2.5780	2.5287	0.9700
H4	1.0991	1.9933	3.2099		1.7995	1.7971	3.6540
H5	1.1037	2.0857	2.5780	1.7995		1.8002	2.8148
H6	1.1017	2.0798	2.5287	1.7971	1.8002		3.2870
H7	2.7869	1.8672	0.9700	3.6540	2.8148	3.2870

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	106.527	O2	C1	H4	104.824
O2	C1	H5	111.902	O2	C1	H6	111.547
O2	O3	H7	100.361	H4	C1	H5	109.552
H4	C1	H6	109.480	H5	C1	H6	109.424

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

using model chemistry: mPW1PW91/cc-pVDZ

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	0.092
2	O	-0.233
3	O	-0.166
4	H	0.053
5	H	0.029
6	H	0.046
7	H	0.179

	x	y	z	Total
	0.618	-0.592	1.465	1.697
CHELPG
AIM
ESP

	x	y	z
x	4.033	0.263	-0.207
y	0.263	2.665	0.028
z	-0.207	0.028	2.677

<r²>	45.580
(<r²>)^1/2	6.751

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

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

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