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	hartrees
Energy at 0K	-188.858396
Energy at 298.15K	-188.862956
Nuclear repulsion energy	79.360271

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3327	3272	4.77
2	A	3052	3002	11.60
3	A	3004	2955	46.44
4	A	2942	2893	28.13
5	A	1526	1501	12.06
6	A	1452	1428	10.42
7	A	1412	1389	0.39
8	A	1289	1268	50.13
9	A	1136	1118	1.11
10	A	1120	1102	4.07
11	A	1030	1013	12.60
12	A	912	897	11.80
13	A	412	405	15.67
14	A	251	247	7.54
15	A	115	113	144.69

Atom	x (Å)	y (Å)	z (Å)
C1	1.125	-0.234	0.031
O2	-0.003	0.648	-0.041
O3	-1.158	-0.330	-0.070
H4	2.002	0.437	0.006
H5	1.133	-0.831	0.964
H6	1.166	-0.922	-0.835
H7	-1.762	0.178	0.564

	C1	O2	O3	H4	H5	H6	H7
C1		1.4337	2.2864	1.1048	1.1072	1.1068	2.9636
O2	1.4337		1.5131	2.0165	2.1187	2.1126	1.9180
O3	2.2864	1.5131		3.2519	2.5633	2.5173	1.0122
H4	1.1048	2.0165	3.2519		1.8108	1.8031	3.8132
H5	1.1072	2.1187	2.5633	1.8108		1.8018	3.0916
H6	1.1068	2.1126	2.5173	1.8031	1.8018		3.4263
H7	2.9636	1.9180	1.0122	3.8132	3.0916	3.4263

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	101.739	O2	C1	H4	104.440
O2	C1	H5	112.355	O2	C1	H6	111.876
O2	O3	H7	96.841	H4	C1	H5	109.893
H4	C1	H6	109.229	H5	C1	H6	108.940

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

using model chemistry: LSDA/3-21G

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	-0.396
2	O	-0.275
3	O	-0.351
4	H	0.229
5	H	0.206
6	H	0.221
7	H	0.366

	x	y	z	Total
	0.286	-0.106	1.238	1.275
CHELPG
AIM
ESP

	x	y	z
x	4.055	0.128	-0.322
y	0.128	2.481	0.156
z	-0.322	0.156	2.178

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/3-21G

States and conformations

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