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	hartrees
Energy at 0K	-189.796719
Energy at 298.15K	-189.801615
HF Energy	-189.796719
Nuclear repulsion energy	82.766215

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4088	3673	62.39
2	A	3316	2980	32.22
3	A	3291	2957	59.96
4	A	3218	2891	43.14
5	A	1662	1493	8.64
6	A	1627	1462	3.19
7	A	1613	1450	12.23
8	A	1565	1406	55.39
9	A	1345	1208	5.71
10	A	1293	1162	4.57
11	A	1240	1114	27.99
12	A	1037	932	33.79
13	A	498	447	6.45
14	A	269	242	9.63
15	A	203	183	148.08

Atom	x (Å)	y (Å)	z (Å)
C1	1.114	-0.211	0.024
O2	-0.035	0.586	-0.025
O3	-1.131	-0.273	-0.093
H4	1.945	0.482	0.034
H5	1.129	-0.818	0.922
H6	1.176	-0.849	-0.849
H7	-1.605	-0.053	0.699

	C1	O2	O3	H4	H5	H6	H7
C1		1.3991	2.2491	1.0819	1.0844	1.0828	2.8062
O2	1.3991		1.3943	1.9842	2.0552	2.0499	1.8435
O3	2.2491	1.3943		3.1703	2.5369	2.4946	0.9495
H4	1.0819	1.9842	3.1703		1.7736	1.7721	3.6518
H5	1.0844	2.0552	2.5369	1.7736		1.7720	2.8477
H6	1.0828	2.0499	2.4946	1.7721	1.7720		3.2806
H7	2.8062	1.8435	0.9495	3.6518	2.8477	3.2806

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	107.244	O2	C1	H4	105.494
O2	C1	H5	111.059	O2	C1	H6	110.721
O2	O3	H7	102.045	H4	C1	H5	109.911
H4	C1	H6	109.888	H5	C1	H6	109.694

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

using model chemistry: HF/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	-0.147
2	O	-0.353
3	O	-0.457
4	H	0.176
5	H	0.152
6	H	0.171
7	H	0.459

	x	y	z	Total
	0.717	-0.606	1.566	1.826
CHELPG
AIM
ESP

	x	y	z
x	3.674	0.385	-0.191
y	0.385	2.474	0.041
z	-0.191	0.041	2.457

<r²>	44.795
(<r²>)^1/2	6.693

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

using model chemistry: HF/6-31G*

States and conformations

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