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	hartrees
Energy at 0K	-39.868232
Energy at 298.15K	-39.872809
Nuclear repulsion energy	47.246959

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3616	3523	17.69
2	A	3115	3036	21.11
3	A	3096	3017	55.87
4	A	2991	2915	36.49
5	A	1523	1484	9.34
6	A	1467	1430	8.56
7	A	1450	1413	0.07
8	A	1353	1319	47.14
9	A	1154	1125	4.84
10	A	1152	1122	0.23
11	A	1000	974	23.37
12	A	841	820	14.49
13	A	400	389	18.77
14	A	230	224	9.15
15	A	148	144	191.83

Atom	x (Å)	y (Å)	z (Å)
C1	1.172	-0.225	0.000
O2	-0.013	0.633	-0.000
O3	-1.175	-0.348	-0.000
H4	2.010	0.481	0.000
H5	1.193	-0.849	0.902
H6	1.194	-0.849	-0.902
H7	-1.925	0.292	0.001

	C1	O2	O3	H4	H5	H6	H7
C1		1.4627	2.3502	1.0960	1.0966	1.0966	3.1401
O2	1.4627		1.5210	2.0282	2.1128	2.1128	1.9428
O3	2.3502	1.5210		3.2911	2.5836	2.5839	0.9862
H4	1.0960	2.0282	3.2911		1.8021	1.8022	3.9397
H5	1.0966	2.1128	2.5836	1.8021		1.8038	3.4411
H6	1.0966	2.1128	2.5839	1.8022	1.8038		3.4418
H7	3.1401	1.9428	0.9862	3.9397	3.4411	3.4418

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	103.923	O2	C1	H4	103.949
O2	C1	H5	110.466	O2	C1	H6	110.467
O2	O3	H7	99.367	H4	C1	H5	110.556
H4	C1	H6	110.563	H5	C1	H6	110.659

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

using model chemistry: B3LYP/CEP-121G

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	-0.279
2	O	-0.194
3	O	-0.363
4	H	0.169
5	H	0.160
6	H	0.160
7	H	0.348

	x	y	z	Total
	0.461	0.121	0.002	0.477
CHELPG
AIM
ESP

	x	y	z
x	4.751	0.240	0.000
y	0.240	3.120	0.000
z	0.000	0.000	2.412

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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