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	hartrees
Energy at 0K	-190.825398
Energy at 298.15K	-190.829993
HF Energy	-190.825398
Nuclear repulsion energy	80.120824

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3684	3631	29.02
2	A	3053	3009	18.94
3	A	3015	2972	55.93
4	A	2948	2905	44.26
5	A	1484	1463	9.36
6	A	1423	1403	5.11
7	A	1419	1399	0.92
8	A	1319	1300	44.21
9	A	1170	1154	4.21
10	A	1146	1129	1.46
11	A	972	958	20.76
12	A	808	796	14.64
13	A	429	422	9.30
14	A	255	251	7.91
15	A	139	137	127.75

Atom	x (Å)	y (Å)	z (Å)
C1	1.137	-0.228	0.029
O2	-0.007	0.613	-0.037
O3	-1.178	-0.295	-0.084
H4	1.981	0.472	0.022
H5	1.154	-0.824	0.952
H6	1.202	-0.889	-0.846
H7	-1.680	0.066	0.666

	C1	O2	O3	H4	H5	H6	H7
C1		1.4211	2.3184	1.0968	1.0993	1.0983	2.9023
O2	1.4211		1.4833	1.9936	2.0957	2.0909	1.8951
O3	2.3184	1.4833		3.2526	2.6060	2.5682	0.9720
H4	1.0968	1.9936	3.2526		1.7973	1.7922	3.7389
H5	1.0993	2.0957	2.6060	1.7973		1.8001	2.9838
H6	1.0983	2.0909	2.5682	1.7922	1.8001		3.3910
H7	2.9023	1.8951	0.9720	3.7389	2.9838	3.3910

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	105.904	O2	C1	H4	103.960
O2	C1	H5	111.869	O2	C1	H6	111.539
O2	O3	H7	98.904	H4	C1	H5	109.849
H4	C1	H6	109.465	H5	C1	H6	109.986

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

using model chemistry: B97D3/TZVP

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	-0.144
2	O	-0.188
3	O	-0.277
4	H	0.121
5	H	0.095
6	H	0.114
7	H	0.278

	x	y	z	Total
	0.673	-0.339	1.366	1.560
CHELPG
AIM
ESP

	x	y	z
x	4.658	0.212	-0.158
y	0.212	3.236	0.048
z	-0.158	0.048	3.134

<r²>	47.136
(<r²>)^1/2	6.866

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

using model chemistry: B97D3/TZVP

States and conformations

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