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	hartrees
Energy at 0K	-190.696879
Energy at 298.15K	-190.701536
Nuclear repulsion energy	80.305764

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3653	3620	24.43
2	A	3040	3012	17.34
3	A	2993	2966	54.78
4	A	2926	2899	44.60
5	A	1462	1449	10.29
6	A	1399	1386	7.03
7	A	1393	1380	0.49
8	A	1312	1300	43.19
9	A	1165	1155	5.09
10	A	1131	1120	1.54
11	A	987	978	16.05
12	A	826	819	15.40
13	A	431	427	6.83
14	A	256	254	13.08
15	A	174	172	110.75

Atom	x (Å)	y (Å)	z (Å)
C1	1.129	-0.231	0.023
O2	-0.009	0.616	-0.024
O3	-1.178	-0.277	-0.100
H4	1.983	0.465	0.025
H5	1.149	-0.848	0.941
H6	1.189	-0.882	-0.865
H7	-1.595	-0.063	0.757

	C1	O2	O3	H4	H5	H6	H7
C1		1.4193	2.3114	1.1018	1.1055	1.1035	2.8264
O2	1.4193		1.4728	1.9984	2.1006	2.0943	1.8938
O3	2.3114	1.4728		3.2498	2.6124	2.5603	0.9765
H4	1.1018	1.9984	3.2498		1.8049	1.8004	3.6903
H5	1.1055	2.1006	2.6124	1.8049		1.8067	2.8597
H6	1.1035	2.0943	2.5603	1.8004	1.8067		3.3245
H7	2.8264	1.8938	0.9765	3.6903	2.8597	3.3245

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	106.092	O2	C1	H4	104.163
O2	C1	H5	112.007	O2	C1	H6	111.612
O2	O3	H7	99.280	H4	C1	H5	109.710
H4	C1	H6	109.451	H5	C1	H6	109.743

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

using model chemistry: PBEPBE/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	-0.124
2	O	-0.227
3	O	-0.261
4	H	0.126
5	H	0.101
6	H	0.122
7	H	0.263

	x	y	z	Total
	0.652	-0.542	1.474	1.700
CHELPG
AIM
ESP

	x	y	z
x	4.458	0.201	-0.202
y	0.201	2.951	0.030
z	-0.202	0.030	2.953

<r²>	46.855
(<r²>)^1/2	6.845

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

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

States and conformations

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