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	hartrees
Energy at 0K	-190.824971
Energy at 298.15K	-190.829687
HF Energy	-190.824971
Nuclear repulsion energy	80.491995

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3688	3640	24.03
2	A	3046	3007	17.49
3	A	3012	2972	48.00
4	A	2942	2904	46.06
5	A	1478	1459	10.53
6	A	1428	1410	6.36
7	A	1416	1397	0.47
8	A	1336	1318	41.24
9	A	1180	1164	6.46
10	A	1147	1132	1.71
11	A	973	960	16.84
12	A	823	812	15.61
13	A	438	432	6.03
14	A	255	252	18.01
15	A	207	205	91.65

Atom	x (Å)	y (Å)	z (Å)
C1	1.131	-0.232	0.018
O2	-0.010	0.613	-0.015
O3	-1.182	-0.264	-0.106
H4	1.978	0.463	0.031
H5	1.148	-0.856	0.923
H6	1.184	-0.865	-0.876
H7	-1.557	-0.139	0.780

	C1	O2	O3	H4	H5	H6	H7
C1		1.4201	2.3159	1.0958	1.0984	1.0965	2.7953
O2	1.4201		1.4667	1.9941	2.0925	2.0858	1.8949
O3	2.3159	1.4667		3.2450	2.6148	2.5591	0.9707
H4	1.0958	1.9941	3.2450		1.7947	1.7927	3.6633
H5	1.0984	2.0925	2.6148	1.7947		1.7986	2.8029
H6	1.0965	2.0858	2.5591	1.7927	1.7986		3.2839
H7	2.7953	1.8949	0.9707	3.6633	2.8029	3.2839

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	107.756	O2	C1	H4	104.732
O2	C1	H5	111.825	O2	C1	H6	111.401
O2	O3	H7	102.051	H4	C1	H5	109.663
H4	C1	H6	109.516	H5	C1	H6	109.586

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

using model chemistry: B97D3/6-311+G(3df,2p)

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	0.131
2	O	-0.348
3	O	-0.338
4	H	0.105
5	H	0.102
6	H	0.108
7	H	0.240

	x	y	z	Total
	0.865	-0.677	1.406	1.784
CHELPG
AIM
ESP

	x	y	z
x	5.179	0.160	-0.093
y	0.160	3.755	-0.033
z	-0.093	-0.033	3.581

<r²>	46.912
(<r²>)^1/2	6.849

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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