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	hartrees
Energy at 0K	-190.849756
Energy at 298.15K	-190.854530
Nuclear repulsion energy	81.809975

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3814	3651	36.58
2	A	3140	3006	16.28
3	A	3103	2970	44.52
4	A	3031	2901	40.10
5	A	1513	1448	9.80
6	A	1465	1402	6.58
7	A	1450	1388	1.42
8	A	1391	1331	48.45
9	A	1219	1167	7.36
10	A	1178	1127	2.14
11	A	1083	1037	16.07
12	A	927	887	19.57
13	A	451	431	5.70
14	A	252	241	14.34
15	A	199	190	104.47

Atom	x (Å)	y (Å)	z (Å)
C1	1.114	-0.223	0.021
O2	-0.021	0.603	-0.018
O3	-1.151	-0.267	-0.102
H4	1.960	0.462	0.032
H5	1.130	-0.841	0.919
H6	1.169	-0.858	-0.863
H7	-1.565	-0.112	0.753

	C1	O2	O3	H4	H5	H6	H7
C1		1.4037	2.2693	1.0881	1.0913	1.0896	2.7789
O2	1.4037		1.4290	1.9861	2.0713	2.0647	1.8677
O3	2.2693	1.4290		3.1983	2.5652	2.5128	0.9623
H4	1.0881	1.9861	3.1983		1.7816	1.7797	3.6425
H5	1.0913	2.0713	2.5652	1.7816		1.7829	2.7968
H6	1.0896	2.0647	2.5128	1.7797	1.7829		3.2621
H7	2.7789	1.8677	0.9623	3.6425	2.7968	3.2621

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	106.463	O2	C1	H4	104.991
O2	C1	H5	111.618	O2	C1	H6	111.179
O2	O3	H7	100.900	H4	C1	H5	109.668
H4	C1	H6	109.613	H5	C1	H6	109.667

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

using model chemistry: B1B95/cc-pVTZ

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	-0.102
2	O	-0.174
3	O	-0.235
4	H	0.105
5	H	0.076
6	H	0.093
7	H	0.236

	x	y	z	Total
	0.687	-0.611	1.431	1.700
CHELPG
AIM
ESP

	x	y	z
x	4.457	0.231	-0.162
y	0.231	3.124	0.013
z	-0.162	0.013	3.108

<r²>	45.516
(<r²>)^1/2	6.747

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

using model chemistry: B1B95/cc-pVTZ

States and conformations

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