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	hartrees
Energy at 0K	-190.758420
Energy at 298.15K	-190.763285
HF Energy	-190.758420
Nuclear repulsion energy	81.690967

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3782	3581	36.59
2	A	3177	3009	17.14
3	A	3150	2983	43.13
4	A	3073	2910	33.40
5	A	1546	1464	9.06
6	A	1505	1425	4.97
7	A	1482	1403	3.57
8	A	1437	1361	50.19
9	A	1237	1172	6.63
10	A	1196	1132	2.64
11	A	1129	1069	17.17
12	A	962	911	20.43
13	A	468	444	5.89
14	A	261	248	75.51
15	A	244	231	62.06

Atom	x (Å)	y (Å)	z (Å)
C1	1.116	-0.222	0.022
O2	-0.025	0.605	-0.020
O3	-1.147	-0.271	-0.103
H4	1.964	0.466	0.033
H5	1.125	-0.843	0.925
H6	1.165	-0.862	-0.866
H7	-1.570	-0.105	0.756

	C1	O2	O3	H4	H5	H6	H7
C1		1.4102	2.2667	1.0928	1.0963	1.0945	2.7864
O2	1.4102		1.4258	1.9953	2.0772	2.0701	1.8686
O3	2.2667	1.4258		3.2004	2.5587	2.5057	0.9713
H4	1.0928	1.9953	3.2004		1.7926	1.7912	3.6521
H5	1.0963	2.0772	2.5587	1.7926		1.7911	2.7990
H6	1.0945	2.0701	2.5057	1.7912	1.7911		3.2683
H7	2.7864	1.8686	0.9713	3.6521	2.7990	3.2683

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	106.114	O2	C1	H4	105.009
O2	C1	H5	111.314	O2	C1	H6	110.852
O2	O3	H7	100.727	H4	C1	H5	109.945
H4	C1	H6	109.950	H5	C1	H6	109.683

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

using model chemistry: M06-2X/6-31G*

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	-0.198
2	O	-0.303
3	O	-0.425
4	H	0.175
5	H	0.149
6	H	0.170
7	H	0.431

	x	y	z	Total
	0.694	-0.664	1.568	1.839
CHELPG
AIM
ESP

	x	y	z
x	3.837	0.329	-0.206
y	0.329	2.595	0.036
z	-0.206	0.036	2.644

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: M06-2X/6-31G*

States and conformations

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