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	hartrees
Energy at 0K	-189.837285
Energy at 298.15K	-189.841721
Nuclear repulsion energy	79.412185

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3508	3437	19.31
2	A	3093	3031	8.54
3	A	3047	2985	41.14
4	A	2964	2903	25.32
5	A	1500	1469	10.52
6	A	1420	1391	14.45
7	A	1408	1379	4.55
8	A	1325	1298	54.28
9	A	1143	1119	0.12
10	A	1122	1100	6.40
11	A	1028	1007	22.48
12	A	836	819	10.71
13	A	402	394	23.22
14	A	238	233	8.81
15	A	74	73	191.04

Atom	x (Å)	y (Å)	z (Å)
C1	1.138	-0.225	0.000
O2	0.003	0.632	-0.000
O3	-1.160	-0.345	-0.000
H4	1.997	0.467	-0.002
H5	1.167	-0.860	0.904
H6	1.165	-0.863	-0.903
H7	-1.901	0.318	0.000

	C1	O2	O3	H4	H5	H6	H7
C1		1.4219	2.3004	1.1031	1.1055	1.1055	3.0866
O2	1.4219		1.5185	2.0006	2.0972	2.0969	1.9295
O3	2.3004	1.5185		3.2591	2.5486	2.5465	0.9944
H4	1.1031	2.0006	3.2591		1.8086	1.8087	3.9005
H5	1.1055	2.0972	2.5486	1.8086		1.8074	3.4081
H6	1.1055	2.0969	2.5465	1.8087	1.8074		3.4068
H7	3.0866	1.9295	0.9944	3.9005	3.4081	3.4068

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	102.905	O2	C1	H4	104.096
O2	C1	H5	111.541	O2	C1	H6	111.523
O2	O3	H7	98.158	H4	C1	H5	109.945
H4	C1	H6	109.956	H5	C1	H6	109.658

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

using model chemistry: LSDA/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	-0.258
2	O	-0.304
3	O	-0.402
4	H	0.198
5	H	0.183
6	H	0.184
7	H	0.400

	x	y	z	Total
	0.268	0.231	0.000	0.354
CHELPG
AIM
ESP

	x	y	z
x	4.442	0.064	0.000
y	0.064	2.837	0.000
z	0.000	0.000	2.100

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31G

States and conformations

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