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	hartrees
Energy at 0K	-190.868957
Energy at 298.15K	-190.873621
HF Energy	-190.868957
Nuclear repulsion energy	80.525619

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3747	3607	38.76
2	A	3137	3019	17.32
3	A	3107	2990	46.32
4	A	3029	2915	41.27
5	A	1528	1471	9.32
6	A	1479	1424	5.27
7	A	1457	1403	1.61
8	A	1356	1306	43.98
9	A	1198	1153	6.50
10	A	1170	1126	2.27
11	A	1027	988	21.51
12	A	866	834	16.71
13	A	430	414	8.89
14	A	246	237	10.53
15	A	169	163	131.13

Atom	x (Å)	y (Å)	z (Å)
C1	1.134	-0.221	0.024
O2	-0.023	0.601	-0.025
O3	-1.163	-0.276	-0.097
H4	1.969	0.484	0.029
H5	1.157	-0.834	0.935
H6	1.197	-0.866	-0.860
H7	-1.638	-0.059	0.722

	C1	O2	O3	H4	H5	H6	H7
C1		1.4192	2.3005	1.0930	1.0979	1.0963	2.8626
O2	1.4192		1.4399	1.9958	2.0904	2.0823	1.8978
O3	2.3005	1.4399		3.2253	2.5995	2.5494	0.9716
H4	1.0930	1.9958	3.2253		1.7937	1.7911	3.7128
H5	1.0979	2.0904	2.5995	1.7937		1.7950	2.9078
H6	1.0963	2.0823	2.5494	1.7911	1.7950		3.3452
H7	2.8626	1.8978	0.9716	3.7128	2.9078	3.3452

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	107.141	O2	C1	H4	104.457
O2	C1	H5	111.658	O2	C1	H6	111.096
O2	O3	H7	102.050	H4	C1	H5	109.914
H4	C1	H6	109.802	H5	C1	H6	109.792

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

using model chemistry: TPSSh/6-31+G**

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	-0.265
2	O	-0.186
3	O	-0.379
4	H	0.161
5	H	0.148
6	H	0.160
7	H	0.360

	x	y	z	Total
	0.714	-0.359	1.384	1.598
CHELPG
AIM
ESP

	x	y	z
x	4.657	0.239	-0.095
y	0.239	3.332	-0.007
z	-0.095	-0.007	3.137

<r²>	46.743
(<r²>)^1/2	6.837

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

using model chemistry: TPSSh/6-31+G**

States and conformations

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