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	hartrees
Energy at 0K	-190.831260
Energy at 298.15K	-190.835993
Nuclear repulsion energy	81.546534

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3816	3664	38.62
2	A	3137	3012	18.00
3	A	3094	2971	50.64
4	A	3021	2900	40.59
5	A	1510	1449	9.88
6	A	1455	1397	7.40
7	A	1447	1389	0.94
8	A	1382	1327	47.88
9	A	1212	1164	6.03
10	A	1173	1126	1.91
11	A	1070	1027	17.93
12	A	907	871	18.43
13	A	448	430	6.47
14	A	255	244	13.54
15	A	179	172	122.41

Atom	x (Å)	y (Å)	z (Å)
C1	1.118	-0.222	0.024
O2	-0.020	0.604	-0.026
O3	-1.153	-0.277	-0.097
H4	1.963	0.468	0.025
H5	1.135	-0.830	0.934
H6	1.175	-0.870	-0.854
H7	-1.600	-0.051	0.726

	C1	O2	O3	H4	H5	H6	H7
C1		1.4068	2.2747	1.0908	1.0944	1.0928	2.8129
O2	1.4068		1.4364	1.9880	2.0759	2.0698	1.8687
O3	2.2747	1.4364		3.2057	2.5691	2.5184	0.9636
H4	1.0908	1.9880	3.2057		1.7881	1.7846	3.6685
H5	1.0944	2.0759	2.5691	1.7881		1.7888	2.8514
H6	1.0928	2.0698	2.5184	1.7846	1.7888		3.2968
H7	2.8129	1.8687	0.9636	3.6685	2.8514	3.2968

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	106.266	O2	C1	H4	104.785
O2	C1	H5	111.580	O2	C1	H6	111.181
O2	O3	H7	100.410	H4	C1	H5	109.821
H4	C1	H6	109.625	H5	C1	H6	109.736

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

using model chemistry: B1B95/6-311G**

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	-0.113
2	O	-0.241
3	O	-0.273
4	H	0.126
5	H	0.104
6	H	0.124
7	H	0.274

	x	y	z	Total
	0.644	-0.545	1.492	1.714
CHELPG
AIM
ESP

	x	y	z
x	4.151	0.236	-0.196
y	0.236	2.809	0.036
z	-0.196	0.036	2.790

<r²>	45.693
(<r²>)^1/2	6.760

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

using model chemistry: B1B95/6-311G**

States and conformations

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