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	hartrees
Energy at 0K	-189.917992
Energy at 298.15K	-189.922750
Nuclear repulsion energy	81.975780

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3643	3585	22.32
2	A	3053	3004	8.79
3	A	2993	2945	37.74
4	A	2919	2872	39.73
5	A	1444	1421	12.05
6	A	1381	1359	8.47
7	A	1369	1347	0.29
8	A	1348	1326	41.64
9	A	1186	1167	9.87
10	A	1135	1117	1.26
11	A	1057	1040	11.48
12	A	919	904	16.96
13	A	451	444	6.39
14	A	263	259	14.93
15	A	201	198	93.95

Atom	x (Å)	y (Å)	z (Å)
C1	1.097	-0.225	0.011
O2	-0.018	0.607	0.000
O3	-1.150	-0.247	-0.115
H4	1.964	0.457	0.038
H5	1.124	-0.882	0.905
H6	1.152	-0.853	-0.899
H7	-1.478	-0.248	0.806

	C1	O2	O3	H4	H5	H6	H7
C1		1.3904	2.2505	1.1039	1.1098	1.1068	2.6948
O2	1.3904		1.4232	1.9874	2.0828	2.0750	1.8741
O3	2.2505	1.4232		3.1965	2.5721	2.5061	0.9780
H4	1.1039	1.9874	3.1965		1.8035	1.8034	3.5965
H5	1.1098	2.0828	2.5721	1.8035		1.8045	2.6801
H6	1.1068	2.0750	2.5061	1.8034	1.8045		3.1923
H7	2.6948	1.8741	0.9780	3.5965	2.6801	3.1923

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	106.226	O2	C1	H4	105.062
O2	C1	H5	112.338	O2	C1	H6	111.889
O2	O3	H7	100.982	H4	C1	H5	109.108
H4	C1	H6	109.328	H5	C1	H6	108.998

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

using model chemistry: LSDA/6-31G(2df,p)

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	-0.324
2	O	-0.118
3	O	-0.336
4	H	0.164
5	H	0.130
6	H	0.153
7	H	0.330

	x	y	z	Total
	0.665	-0.786	1.431	1.763
CHELPG
AIM
ESP

	x	y	z
x	4.225	0.237	-0.189
y	0.237	2.912	-0.035
z	-0.189	-0.035	3.042

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31G(2df,p)

States and conformations

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