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	hartrees
Energy at 0K	-190.933651
Energy at 298.15K	-190.938389
HF Energy	-190.933651
Nuclear repulsion energy	80.982670

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3759	3634	34.84
2	A	3102	2999	17.15
3	A	3068	2966	46.26
4	A	3004	2904	40.04
5	A	1512	1462	9.42
6	A	1462	1414	5.99
7	A	1450	1402	1.27
8	A	1371	1325	48.99
9	A	1208	1168	5.68
10	A	1173	1133	2.30
11	A	1038	1003	17.33
12	A	885	855	17.90
13	A	447	432	6.43
14	A	251	242	10.58
15	A	192	185	107.81

Atom	x (Å)	y (Å)	z (Å)
C1	1.127	-0.226	0.023
O2	-0.015	0.607	-0.024
O3	-1.167	-0.275	-0.098
H4	1.972	0.464	0.028
H5	1.143	-0.836	0.930
H6	1.184	-0.869	-0.857
H7	-1.603	-0.064	0.738

	C1	O2	O3	H4	H5	H6	H7
C1		1.4146	2.2976	1.0907	1.0933	1.0919	2.8263
O2	1.4146		1.4527	1.9931	2.0825	2.0766	1.8845
O3	2.2976	1.4527		3.2271	2.5900	2.5404	0.9666
H4	1.0907	1.9931	3.2271		1.7865	1.7838	3.6825
H5	1.0933	2.0825	2.5900	1.7865		1.7875	2.8587
H6	1.0919	2.0766	2.5404	1.7838	1.7875		3.3101
H7	2.8263	1.8845	0.9666	3.6825	2.8587	3.3101

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	106.500	O2	C1	H4	104.679
O2	C1	H5	111.636	O2	C1	H6	111.234
O2	O3	H7	100.394	H4	C1	H5	109.771
H4	C1	H6	109.630	H5	C1	H6	109.770

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

using model chemistry: B3LYPultrafine/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	-0.036
2	O	-0.190
3	O	-0.231
4	H	0.091
5	H	0.059
6	H	0.077
7	H	0.229

	x	y	z	Total
	0.682	-0.536	1.405	1.651
CHELPG
AIM
ESP

	x	y	z
x	4.610	0.228	-0.171
y	0.228	3.177	0.024
z	-0.171	0.024	3.138

<r²>	46.368
(<r²>)^1/2	6.809

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

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

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