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	hartrees
Energy at 0K	-187.352650
Energy at 298.15K	-187.357181
Nuclear repulsion energy	81.390984

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4175	3409	11.97
2	A	3730	3045	0.34
3	A	3705	3025	3.09
4	A	3532	2884	2.71
5	A	1813	1480	3.44
6	A	1782	1455	2.33
7	A	1753	1431	24.58
8	A	1717	1402	3.19
9	A	1538	1256	2.86
10	A	1340	1094	4.12
11	A	1297	1059	3.16
12	A	1177	961	4.35
13	A	502	410	5.92
14	A	206	168	3.33
15	A	82	67	91.67

Atom	x (Å)	y (Å)	z (Å)
C1	1.142	-0.190	-0.000
O2	-0.066	0.600	-0.000
O3	-1.102	-0.350	0.000
H4	1.975	0.515	-0.000
H5	1.206	-0.822	0.890
H6	1.205	-0.822	-0.890
H7	-1.891	0.264	-0.000

	C1	O2	O3	H4	H5	H6	H7
C1		1.4432	2.2491	1.0913	1.0937	1.0937	3.0661
O2	1.4432		1.4049	2.0428	2.1052	2.1052	1.8549
O3	2.2491	1.4049		3.1957	2.5177	2.5176	0.9996
H4	1.0913	2.0428	3.1957		1.7812	1.7812	3.8735
H5	1.0937	2.1052	2.5177	1.7812		1.7799	3.3997
H6	1.0937	2.1052	2.5176	1.7812	1.7799		3.3996
H7	3.0661	1.8549	0.9996	3.8735	3.3997	3.3996

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	104.308	O2	C1	H4	106.595
O2	C1	H5	111.422	O2	C1	H6	111.422
O2	O3	H7	99.587	H4	C1	H5	109.212
H4	C1	H6	109.213	H5	C1	H6	108.917

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

using model chemistry: HF/STO-3G

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	-0.069
2	O	-0.150
3	O	-0.192
4	H	0.077
5	H	0.071
6	H	0.071
7	H	0.191

	x	y	z	Total
	0.133	0.091	-0.000	0.161
CHELPG
AIM
ESP

	x	y	z
x	2.807	0.004	0.000
y	0.004	1.311	-0.000
z	0.000	-0.000	0.879

<r²>	45.100
(<r²>)^1/2	6.716

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

using model chemistry: HF/STO-3G

States and conformations

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