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	hartrees
Energy at 0K	-189.883553
Energy at 298.15K	-189.888481
Nuclear repulsion energy	83.017807

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4123	3753	64.72
2	A	3258	2966	26.19
3	A	3227	2938	51.48
4	A	3162	2879	48.23
5	A	1631	1485	11.73
6	A	1596	1453	6.95
7	A	1587	1445	6.81
8	A	1542	1404	50.21
9	A	1334	1215	5.54
10	A	1279	1164	4.19
11	A	1239	1128	24.72
12	A	1036	943	35.62
13	A	499	454	5.69
14	A	266	242	9.76
15	A	217	197	126.37

Atom	x (Å)	y (Å)	z (Å)
C1	1.113	-0.209	0.021
O2	-0.037	0.581	-0.018
O3	-1.132	-0.262	-0.099
H4	1.943	0.484	0.034
H5	1.136	-0.825	0.913
H6	1.176	-0.839	-0.858
H7	-1.578	-0.113	0.718

	C1	O2	O3	H4	H5	H6	H7
C1		1.3967	2.2495	1.0809	1.0840	1.0824	2.7825
O2	1.3967		1.3845	1.9832	2.0538	2.0475	1.8436
O3	2.2495	1.3845		3.1670	2.5460	2.4967	0.9430
H4	1.0809	1.9832	3.1670		1.7709	1.7700	3.6363
H5	1.0840	2.0538	2.5460	1.7709		1.7712	2.8124
H6	1.0824	2.0475	2.4967	1.7700	1.7712		3.2549
H7	2.7825	1.8436	0.9430	3.6363	2.8124	3.2549

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	107.961	O2	C1	H4	105.634
O2	C1	H5	111.145	O2	C1	H6	110.720
O2	O3	H7	103.124	H4	C1	H5	109.771
H4	C1	H6	109.809	H5	C1	H6	109.688

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

using model chemistry: HF/aug-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	-0.646
2	O	-0.305
3	O	-0.288
4	H	0.366
5	H	0.323
6	H	0.334
7	H	0.216

	x	y	z	Total
	0.748	-0.652	1.469	1.773
CHELPG
AIM
ESP

	x	y	z
x	4.494	0.266	-0.106
y	0.266	3.320	-0.004
z	-0.106	-0.004	3.182

<r²>	44.837
(<r²>)^1/2	6.696

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

using model chemistry: HF/aug-cc-pVTZ

States and conformations

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