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	hartrees
Energy at 0K	-190.655878
Energy at 298.15K	-190.660590
HF Energy	-190.491407
Nuclear repulsion energy	80.791332

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3729	3540	27.73
2	A	3177	3015	19.57
3	A	3145	2986	47.35
4	A	3069	2913	36.11
5	A	1562	1483	8.74
6	A	1515	1438	3.83
7	A	1492	1416	3.42
8	A	1393	1322	51.32
9	A	1228	1165	4.51
10	A	1197	1136	2.25
11	A	1065	1011	22.17
12	A	876	832	13.38
13	A	449	426	7.37
14	A	261	247	7.23
15	A	172	164	127.47

Atom	x (Å)	y (Å)	z (Å)
C1	1.124	-0.229	0.026
O2	-0.013	0.616	-0.030
O3	-1.163	-0.285	-0.094
H4	1.973	0.459	0.025
H5	1.132	-0.833	0.939
H6	1.174	-0.882	-0.850
H7	-1.617	-0.017	0.724

	C1	O2	O3	H4	H5	H6	H7
C1		1.4178	2.2907	1.0925	1.0951	1.0937	2.8362
O2	1.4178		1.4620	1.9936	2.0855	2.0795	1.8815
O3	2.2907	1.4620		3.2253	2.5755	2.5268	0.9734
H4	1.0925	1.9936	3.2253		1.7924	1.7893	3.6884
H5	1.0951	2.0855	2.5755	1.7924		1.7902	2.8752
H6	1.0937	2.0795	2.5268	1.7893	1.7902		3.3181
H7	2.8362	1.8815	0.9734	3.6884	2.8752	3.3181

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	105.386	O2	C1	H4	104.409
O2	C1	H5	111.534	O2	C1	H6	111.137
O2	O3	H7	99.199	H4	C1	H5	110.034
H4	C1	H6	109.862	H5	C1	H6	109.750

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

using model chemistry: B2PLYP/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	-0.163
2	O	-0.318
3	O	-0.435
4	H	0.168
5	H	0.148
6	H	0.166
7	H	0.434

	x	y	z
x	3.942	0.292	-0.222
y	0.292	2.613	0.066
z	-0.222	0.066	2.585

<r²>	46.148
(<r²>)^1/2	6.793

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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