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	hartrees
Energy at 0K	-190.804016
Energy at 298.15K	-190.808686
HF Energy	-190.804016
Nuclear repulsion energy	80.295546

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3685	3632	23.31
2	A	3050	3007	24.36
3	A	3007	2964	64.48
4	A	2939	2897	50.35
5	A	1483	1461	10.11
6	A	1423	1403	5.88
7	A	1417	1397	0.89
8	A	1325	1306	43.71
9	A	1178	1161	4.64
10	A	1144	1128	1.78
11	A	975	961	18.06
12	A	812	801	15.14
13	A	435	429	6.66
14	A	258	254	13.55
15	A	179	176	110.72

Atom	x (Å)	y (Å)	z (Å)
C1	1.132	-0.232	0.022
O2	-0.009	0.615	-0.022
O3	-1.182	-0.274	-0.101
H4	1.981	0.464	0.031
H5	1.148	-0.851	0.932
H6	1.192	-0.874	-0.868
H7	-1.583	-0.081	0.762

	C1	O2	O3	H4	H5	H6	H7
C1		1.4220	2.3178	1.0979	1.1012	1.0992	2.8182
O2	1.4220		1.4738	1.9968	2.0975	2.0919	1.8912
O3	2.3178	1.4738		3.2507	2.6131	2.5655	0.9712
H4	1.0979	1.9968	3.2507		1.7992	1.7955	3.6789
H5	1.1012	2.0975	2.6131	1.7992		1.8010	2.8421
H6	1.0992	2.0919	2.5655	1.7955	1.8010		3.3142
H7	2.8182	1.8912	0.9712	3.6789	2.8421	3.3142

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	107.581	O2	C1	H4	104.682
O2	C1	H5	111.914	O2	C1	H6	111.592
O2	O3	H7	101.429	H4	C1	H5	109.662
H4	C1	H6	109.461	H5	C1	H6	109.415

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

using model chemistry: B97D3/6-311G**

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	-0.075
2	O	-0.240
3	O	-0.268
4	H	0.115
5	H	0.090
6	H	0.111
7	H	0.266

	x	y	z	Total
	0.719	-0.602	1.491	1.762
CHELPG
AIM
ESP

	x	y	z
x	4.424	0.223	-0.195
y	0.223	2.926	0.028
z	-0.195	0.028	2.920

<r²>	46.819
(<r²>)^1/2	6.842

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

using model chemistry: B97D3/6-311G**

States and conformations

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