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	hartrees
Energy at 0K	-190.740706
Energy at 298.15K	-190.745408
HF Energy	-190.740706
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3604	3534	13.04
2	A	3067	3007	25.96
3	A	3026	2966	62.72
4	A	2955	2897	50.85
5	A	1512	1483	10.09
6	A	1458	1430	3.68
7	A	1440	1412	2.68
8	A	1350	1323	41.90
9	A	1192	1169	4.18
10	A	1159	1137	1.55
11	A	994	975	18.87
12	A	828	812	13.60
13	A	437	428	6.41
14	A	263	258	12.43
15	A	197	193	107.53

Atom	x (Å)	y (Å)	z (Å)
C1	1.128	-0.234	0.019
O2	-0.009	0.619	-0.017
O3	-1.182	-0.269	-0.106
H4	1.982	0.461	0.032
H5	1.146	-0.862	0.927
H6	1.185	-0.874	-0.875
H7	-1.555	-0.121	0.787

	C1	O2	O3	H4	H5	H6	H7
C1		1.4220	2.3136	1.1004	1.1041	1.1016	2.7935
O2	1.4220		1.4741	1.9977	2.1022	2.0956	1.8939
O3	2.3136	1.4741		3.2496	2.6146	2.5612	0.9793
H4	1.1004	1.9977	3.2496		1.8023	1.7997	3.6634
H5	1.1041	2.1022	2.6146	1.8023		1.8030	2.8045
H6	1.1016	2.0956	2.5612	1.7997	1.8030		3.2925
H7	2.7935	1.8939	0.9793	3.6634	2.8045	3.2925

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	107.086	O2	C1	H4	104.433
O2	C1	H5	112.169	O2	C1	H6	111.769
O2	O3	H7	100.873	H4	C1	H5	109.631
H4	C1	H6	109.447	H5	C1	H6	109.270

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

using model chemistry: B97D3/6-31G*

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	-0.190
2	O	-0.275
3	O	-0.400
4	H	0.164
5	H	0.138
6	H	0.160
7	H	0.404

	x	y	z	Total
	0.746	-0.664	1.517	1.816
CHELPG
AIM
ESP

	x	y	z
x	4.135	0.284	-0.211
y	0.284	2.692	0.031
z	-0.211	0.031	2.746

<r²>	46.625
(<r²>)^1/2	6.828

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

using model chemistry: B97D3/6-31G*

States and conformations

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