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	hartrees
Energy at 0K	-190.847272
Energy at 298.15K	-190.851998
Nuclear repulsion energy	80.818133

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3699	3553	20.53
2	A	3132	3008	21.26
3	A	3096	2973	52.12
4	A	3028	2908	40.80
5	A	1542	1480	9.50
6	A	1492	1433	4.06
7	A	1474	1415	3.15
8	A	1392	1337	46.75
9	A	1220	1171	4.48
10	A	1185	1138	1.96
11	A	1054	1012	19.71
12	A	890	855	15.78
13	A	448	430	6.65
14	A	257	247	9.84
15	A	186	178	119.37

Atom	x (Å)	y (Å)	z (Å)
C1	1.125	-0.227	0.024
O2	-0.015	0.612	-0.025
O3	-1.167	-0.277	-0.099
H4	1.974	0.465	0.027
H5	1.142	-0.840	0.935
H6	1.182	-0.876	-0.858
H7	-1.597	-0.061	0.748

	C1	O2	O3	H4	H5	H6	H7
C1		1.4164	2.2957	1.0953	1.0984	1.0966	2.8216
O2	1.4164		1.4564	1.9955	2.0899	2.0835	1.8842
O3	2.2957	1.4564		3.2298	2.5913	2.5398	0.9743
H4	1.0953	1.9955	3.2298		1.7946	1.7918	3.6807
H5	1.0984	2.0899	2.5913	1.7946		1.7939	2.8535
H6	1.0966	2.0835	2.5398	1.7918	1.7939		3.3115
H7	2.8216	1.8842	0.9743	3.6807	2.8535	3.3115

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	106.083	O2	C1	H4	104.483
O2	C1	H5	111.784	O2	C1	H6	111.377
O2	O3	H7	99.731	H4	C1	H5	109.787
H4	C1	H6	109.664	H5	C1	H6	109.624

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

using model chemistry: B3LYP/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	-0.171
2	O	-0.284
3	O	-0.409
4	H	0.160
5	H	0.137
6	H	0.157
7	H	0.412

	x	y	z	Total
	0.670	-0.559	1.505	1.740
CHELPG
AIM
ESP

	x	y	z
x	4.010	0.294	-0.228
y	0.294	2.623	0.052
z	-0.228	0.052	2.645

<r²>	46.207
(<r²>)^1/2	6.798

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

using model chemistry: B3LYP/6-31G*

States and conformations

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