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	hartrees
Energy at 0K	-189.897392
Energy at 298.15K	-189.902122
Nuclear repulsion energy	81.635974

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3599	3532	18.09
2	A	3067	3010	11.21
3	A	3010	2954	43.32
4	A	2937	2883	43.38
5	A	1478	1450	11.76
6	A	1415	1388	8.10
7	A	1401	1375	0.20
8	A	1353	1328	43.40
9	A	1192	1170	8.29
10	A	1147	1126	1.08
11	A	1063	1043	15.07
12	A	910	893	17.37
13	A	449	441	7.09
14	A	268	263	13.39
15	A	186	182	116.51

Atom	x (Å)	y (Å)	z (Å)
C1	1.101	-0.226	0.017
O2	-0.015	0.609	-0.011
O3	-1.152	-0.260	-0.110
H4	1.965	0.462	0.029
H5	1.128	-0.865	0.925
H6	1.157	-0.870	-0.882
H7	-1.522	-0.166	0.796

	C1	O2	O3	H4	H5	H6	H7
C1		1.3947	2.2572	1.1044	1.1101	1.1072	2.7370
O2	1.3947		1.4339	1.9863	2.0873	2.0784	1.8765
O3	2.2572	1.4339		3.2026	2.5765	2.5100	0.9836
H4	1.1044	1.9863	3.2026		1.8066	1.8043	3.6251
H5	1.1101	2.0873	2.5765	1.8066		1.8067	2.7440
H6	1.1072	2.0784	2.5100	1.8043	1.8067		3.2387
H7	2.7370	1.8765	0.9836	3.6251	2.7440	3.2387

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	105.870	O2	C1	H4	104.680
O2	C1	H5	112.385	O2	C1	H6	111.834
O2	O3	H7	100.159	H4	C1	H5	109.332
H4	C1	H6	109.340	H5	C1	H6	109.143

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

using model chemistry: LSDA/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	-0.296
2	O	-0.247
3	O	-0.408
4	H	0.190
5	H	0.158
6	H	0.184
7	H	0.420

	x	y	z	Total
	0.667	-0.704	1.576	1.850
CHELPG
AIM
ESP

	x	y	z
x	4.005	0.262	-0.220
y	0.262	2.673	0.004
z	-0.220	0.004	2.810

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31G*

States and conformations

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