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	hartrees
Energy at 0K	-190.943165
Energy at 298.15K	-190.947861
HF Energy	-190.943165
Nuclear repulsion energy	80.990748

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3772	3631	37.41
2	A	3109	2993	15.46
3	A	3076	2961	43.10
4	A	3010	2897	38.84
5	A	1511	1455	9.59
6	A	1462	1408	6.32
7	A	1451	1396	1.04
8	A	1370	1319	47.58
9	A	1207	1162	5.71
10	A	1173	1129	2.07
11	A	1036	997	18.80
12	A	880	847	17.48
13	A	447	430	6.94
14	A	248	239	7.82
15	A	172	165	113.74

Atom	x (Å)	y (Å)	z (Å)
C1	1.132	-0.217	0.023
O2	-0.024	0.595	-0.023
O3	-1.163	-0.271	-0.098
H4	1.968	0.481	0.033
H5	1.157	-0.834	0.927
H6	1.202	-0.858	-0.859
H7	-1.629	-0.072	0.723

	C1	O2	O3	H4	H5	H6	H7
C1		1.4133	2.2986	1.0897	1.0940	1.0926	2.8519
O2	1.4133		1.4327	1.9961	2.0827	2.0762	1.8914
O3	2.2986	1.4327		3.2228	2.5979	2.5522	0.9647
H4	1.0897	1.9961	3.2228		1.7851	1.7825	3.7043
H5	1.0940	2.0827	2.5979	1.7851		1.7861	2.8956
H6	1.0926	2.0762	2.5522	1.7825	1.7861		3.3363
H7	2.8519	1.8914	0.9647	3.7043	2.8956	3.3363

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	107.741	O2	C1	H4	105.046
O2	C1	H5	111.704	O2	C1	H6	111.257
O2	O3	H7	102.412	H4	C1	H5	109.661
H4	C1	H6	109.532	H5	C1	H6	109.539

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

using model chemistry: B3LYP/Def2TZVPP

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	-0.110
2	O	-0.204
3	O	-0.213
4	H	0.111
5	H	0.091
6	H	0.113
7	H	0.211

	x	y	z	Total
	0.702	-0.510	1.402	1.649
CHELPG
AIM
ESP

	x	y	z
x	4.709	0.226	-0.151
y	0.226	3.307	0.023
z	-0.151	0.023	3.256

<r²>	46.461
(<r²>)^1/2	6.816

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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