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	hartrees
Energy at 0K	-189.856726
Energy at 298.15K	-189.861613
Nuclear repulsion energy	83.010104

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4146	3767	68.81
2	A	3273	2973	31.33
3	A	3240	2943	61.95
4	A	3170	2880	45.37
5	A	1634	1484	10.74
6	A	1595	1449	8.09
7	A	1590	1444	7.71
8	A	1553	1411	50.02
9	A	1335	1213	5.15
10	A	1281	1164	4.46
11	A	1246	1132	24.73
12	A	1040	945	37.54
13	A	500	454	6.25
14	A	267	243	8.46
15	A	188	171	148.88

Atom	x (Å)	y (Å)	z (Å)
C1	1.115	-0.207	0.024
O2	-0.039	0.580	-0.025
O3	-1.128	-0.271	-0.092
H4	1.943	0.490	0.031
H5	1.135	-0.814	0.924
H6	1.179	-0.847	-0.849
H7	-1.609	-0.055	0.689

	C1	O2	O3	H4	H5	H6	H7
C1		1.3979	2.2467	1.0825	1.0857	1.0841	2.8078
O2	1.3979		1.3837	1.9847	2.0545	2.0494	1.8376
O3	2.2467	1.3837		3.1660	2.5390	2.4954	0.9428
H4	1.0825	1.9847	3.1660		1.7751	1.7734	3.6529
H5	1.0857	2.0545	2.5390	1.7751		1.7743	2.8561
H6	1.0841	2.0494	2.4954	1.7734	1.7743		3.2813
H7	2.8078	1.8376	0.9428	3.6529	2.8561	3.2813

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	107.744	O2	C1	H4	105.586
O2	C1	H5	111.007	O2	C1	H6	110.686
O2	O3	H7	102.691	H4	C1	H5	109.909
H4	C1	H6	109.869	H5	C1	H6	109.712

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

using model chemistry: HF/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	0.041
2	O	-0.285
3	O	-0.289
4	H	0.093
5	H	0.072
6	H	0.090
7	H	0.278

	x	y	z	Total
	0.699	-0.598	1.536	1.790
CHELPG
AIM
ESP

	x	y	z
x	3.823	0.321	-0.182
y	0.321	2.603	0.031
z	-0.182	0.031	2.562

<r²>	44.709
(<r²>)^1/2	6.686

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

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

States and conformations

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