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	hartrees
Energy at 0K	-190.754051
Energy at 298.15K	-190.758376
Nuclear repulsion energy	77.465622

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3427	3401	6.64
2	A	3063	3039	17.57
3	A	3040	3017	53.55
4	A	2960	2938	26.95
5	A	1516	1504	10.18
6	A	1450	1439	7.21
7	A	1424	1413	0.10
8	A	1295	1285	45.41
9	A	1130	1122	0.01
10	A	1114	1106	7.71
11	A	925	917	18.12
12	A	768	762	7.29
13	A	381	378	19.34
14	A	229	227	6.55
15	A	57	57	166.96

Atom	x (Å)	y (Å)	z (Å)
C1	1.174	-0.238	0.000
O2	0.011	0.650	-0.000
O3	-1.203	-0.354	-0.000
H4	2.028	0.459	0.000
H5	1.194	-0.868	0.905
H6	1.194	-0.868	-0.905
H7	-1.926	0.335	0.000

	C1	O2	O3	H4	H5	H6	H7
C1		1.4632	2.3798	1.1024	1.1026	1.1026	3.1520
O2	1.4632		1.5760	2.0256	2.1267	2.1267	1.9627
O3	2.3798	1.5760		3.3318	2.6135	2.6135	0.9980
H4	1.1024	2.0256	3.3318		1.8094	1.8094	3.9555
H5	1.1026	2.1267	2.6135	1.8094		1.8101	3.4638
H6	1.1026	2.1267	2.6135	1.8094	1.8101		3.4639
H7	3.1520	1.9627	0.9980	3.9555	3.4638	3.4639

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	103.017	O2	C1	H4	103.384
O2	C1	H5	111.187	O2	C1	H6	111.187
O2	O3	H7	96.794	H4	C1	H5	110.283
H4	C1	H6	110.283	H5	C1	H6	110.332

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

using model chemistry: BLYP/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	-0.123
2	O	-0.302
3	O	-0.376
4	H	0.151
5	H	0.143
6	H	0.143
7	H	0.365

	x	y	z	Total
	0.419	0.173	0.000	0.453
CHELPG
AIM
ESP

	x	y	z
x	4.707	0.085	0.000
y	0.085	2.896	0.000
z	0.000	0.000	2.038

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: BLYP/6-31G

States and conformations

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