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	hartrees
Energy at 0K	-190.635277
Energy at 298.15K	-190.640057
HF Energy	-190.635277
Nuclear repulsion energy	81.599597

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3760	3573	25.67
2	A	3165	3008	18.01
3	A	3125	2969	47.54
4	A	3048	2896	39.88
5	A	1541	1465	10.06
6	A	1493	1419	5.50
7	A	1475	1402	2.07
8	A	1423	1352	47.11
9	A	1233	1172	5.54
10	A	1191	1131	1.63
11	A	1097	1043	17.37
12	A	936	889	17.93
13	A	459	437	6.00
14	A	263	250	13.80
15	A	197	187	118.85

Atom	x (Å)	y (Å)	z (Å)
C1	1.114	-0.223	0.020
O2	-0.022	0.605	-0.018
O3	-1.153	-0.268	-0.104
H4	1.963	0.468	0.031
H5	1.134	-0.848	0.924
H6	1.171	-0.863	-0.868
H7	-1.555	-0.119	0.767

	C1	O2	O3	H4	H5	H6	H7
C1		1.4064	2.2705	1.0946	1.0985	1.0964	2.7732
O2	1.4064		1.4314	1.9899	2.0816	2.0744	1.8682
O3	2.2705	1.4314		3.2040	2.5732	2.5177	0.9707
H4	1.0946	1.9899	3.2040		1.7927	1.7907	3.6413
H5	1.0985	2.0816	2.5732	1.7927		1.7928	2.7901
H6	1.0964	2.0744	2.5177	1.7907	1.7928		3.2648
H7	2.7732	1.8682	0.9707	3.6413	2.7901	3.2648

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	106.272	O2	C1	H4	104.743
O2	C1	H5	111.816	O2	C1	H6	111.355
O2	O3	H7	100.347	H4	C1	H5	109.655
H4	C1	H6	109.630	H5	C1	H6	109.532

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

using model chemistry: PBE1PBE/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	-0.245
2	O	-0.286
3	O	-0.417
4	H	0.185
5	H	0.158
6	H	0.180
7	H	0.425

	x	y	z	Total
	0.696	-0.668	1.554	1.829
CHELPG
AIM
ESP

	x	y	z
x	3.869	0.300	-0.204
y	0.300	2.597	0.027
z	-0.204	0.027	2.653

<r²>	45.502
(<r²>)^1/2	6.746

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

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