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	hartrees
Energy at 0K	-190.782641
Energy at 298.15K	-190.787397
Nuclear repulsion energy	81.268848

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3792	3634	25.89
2	A	3141	3010	18.77
3	A	3100	2971	49.25
4	A	3023	2897	41.14
5	A	1522	1459	9.77
6	A	1471	1410	5.16
7	A	1456	1395	1.90
8	A	1385	1327	48.66
9	A	1216	1166	5.19
10	A	1177	1128	1.58
11	A	1070	1026	17.68
12	A	911	874	17.13
13	A	451	433	6.42
14	A	257	247	14.68
15	A	195	187	115.26

Atom	x (Å)	y (Å)	z (Å)
C1	1.119	-0.224	0.021
O2	-0.020	0.608	-0.020
O3	-1.160	-0.271	-0.102
H4	1.968	0.467	0.028
H5	1.142	-0.844	0.928
H6	1.179	-0.868	-0.863
H7	-1.572	-0.097	0.758

	C1	O2	O3	H4	H5	H6	H7
C1		1.4108	2.2826	1.0945	1.0982	1.0962	2.7927
O2	1.4108		1.4419	1.9930	2.0870	2.0799	1.8738
O3	2.2826	1.4419		3.2160	2.5858	2.5308	0.9691
H4	1.0945	1.9930	3.2160		1.7913	1.7889	3.6577
H5	1.0982	2.0870	2.5858	1.7913		1.7919	2.8200
H6	1.0962	2.0799	2.5308	1.7889	1.7919		3.2847
H7	2.7927	1.8738	0.9691	3.6577	2.8200	3.2847

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	106.283	O2	C1	H4	104.701
O2	C1	H5	111.967	O2	C1	H6	111.505
O2	O3	H7	100.162	H4	C1	H5	109.563
H4	C1	H6	109.491	H5	C1	H6	109.493

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

using model chemistry: B3PW91/6-31G**

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	-0.107
2	O	-0.297
3	O	-0.336
4	H	0.142
5	H	0.117
6	H	0.138
7	H	0.344

	x	y	z	Total
	0.688	-0.638	1.520	1.787
CHELPG
AIM
ESP

	x	y	z
x	3.991	0.287	-0.212
y	0.287	2.660	0.035
z	-0.212	0.035	2.697

<r²>	45.780
(<r²>)^1/2	6.766

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

using model chemistry: B3PW91/6-31G**

States and conformations

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