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	hartrees
Energy at 0K	-190.801948
Energy at 298.15K	-190.806724
Nuclear repulsion energy	81.562409

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3825	3640	28.59
2	A	3163	3009	17.95
3	A	3122	2971	47.59
4	A	3043	2895	39.89
5	A	1531	1457	9.96
6	A	1481	1409	5.51
7	A	1466	1395	1.97
8	A	1400	1332	48.89
9	A	1227	1167	5.55
10	A	1185	1128	1.65
11	A	1091	1038	17.47
12	A	930	885	18.11
13	A	457	435	6.21
14	A	259	247	15.15
15	A	197	187	115.98

Atom	x (Å)	y (Å)	z (Å)
C1	1.116	-0.223	0.021
O2	-0.022	0.605	-0.019
O3	-1.154	-0.269	-0.103
H4	1.963	0.466	0.029
H5	1.137	-0.844	0.924
H6	1.174	-0.864	-0.864
H7	-1.564	-0.108	0.758

	C1	O2	O3	H4	H5	H6	H7
C1		1.4076	2.2735	1.0926	1.0964	1.0944	2.7812
O2	1.4076		1.4335	1.9905	2.0817	2.0746	1.8683
O3	2.2735	1.4335		3.2058	2.5760	2.5207	0.9667
H4	1.0926	1.9905	3.2058		1.7886	1.7864	3.6470
H5	1.0964	2.0817	2.5760	1.7886		1.7889	2.8044
H6	1.0944	2.0746	2.5207	1.7864	1.7889		3.2708
H7	2.7812	1.8683	0.9667	3.6470	2.8044	3.2708

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	106.304	O2	C1	H4	104.826
O2	C1	H5	111.878	O2	C1	H6	111.416
O2	O3	H7	100.425	H4	C1	H5	109.584
H4	C1	H6	109.538	H5	C1	H6	109.487

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

using model chemistry: mPW1PW91/6-31G**

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	-0.111
2	O	-0.301
3	O	-0.336
4	H	0.144
5	H	0.119
6	H	0.140
7	H	0.344

	x	y	z	Total
	0.696	-0.664	1.527	1.805
CHELPG
AIM
ESP

	x	y	z
x	3.936	0.295	-0.207
y	0.295	2.637	0.030
z	-0.207	0.030	2.678

<r²>	45.522
(<r²>)^1/2	6.747

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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