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	hartrees
Energy at 0K	-190.730061
Energy at 298.15K	-190.734716
HF Energy	-190.730061
Nuclear repulsion energy	80.424738

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3649	3604	24.22
2	A	3038	3001	13.92
3	A	2999	2963	44.84
4	A	2931	2896	40.69
5	A	1458	1441	9.98
6	A	1401	1384	6.56
7	A	1390	1373	0.24
8	A	1314	1298	42.28
9	A	1165	1150	6.20
10	A	1130	1116	1.51
11	A	987	975	15.50
12	A	835	825	15.40
13	A	431	426	6.67
14	A	250	247	10.00
15	A	179	177	100.28

Atom	x (Å)	y (Å)	z (Å)
C1	1.132	-0.220	0.023
O2	-0.023	0.600	-0.022
O3	-1.167	-0.271	-0.100
H4	1.975	0.484	0.035
H5	1.160	-0.845	0.931
H6	1.205	-0.863	-0.868
H7	-1.620	-0.084	0.740

	C1	O2	O3	H4	H5	H6	H7
C1		1.4171	2.3029	1.0977	1.1030	1.1014	2.8476
O2	1.4171		1.4400	2.0015	2.0962	2.0894	1.8973
O3	2.3029	1.4400		3.2336	2.6087	2.5626	0.9730
H4	1.0977	2.0015	3.2336		1.7982	1.7951	3.7071
H5	1.1030	2.0962	2.6087	1.7982		1.7999	2.8886
H6	1.1014	2.0894	2.5626	1.7951	1.7999		3.3432
H7	2.8476	1.8973	0.9730	3.7071	2.8886	3.3432

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	107.412	O2	C1	H4	104.762
O2	C1	H5	111.967	O2	C1	H6	111.501
O2	O3	H7	101.931	H4	C1	H5	109.593
H4	C1	H6	109.422	H5	C1	H6	109.477

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

using model chemistry: PBEPBE/Def2TZVPP

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	-0.126
2	O	-0.175
3	O	-0.211
4	H	0.105
5	H	0.085
6	H	0.107
7	H	0.214

	x	y	z	Total
	0.723	-0.565	1.403	1.676
CHELPG
AIM
ESP

	x	y	z
x	4.915	0.190	-0.153
y	0.190	3.433	0.007
z	-0.153	0.007	3.434

<r²>	46.917
(<r²>)^1/2	6.850

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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