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	hartrees
Energy at 0K	-188.763113
Energy at 298.15K	-188.767761
Nuclear repulsion energy	80.344232

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3825	3464	43.39
2	A	3306	2994	19.34
3	A	3303	2991	39.90
4	A	3226	2921	24.05
5	A	1696	1536	5.94
6	A	1655	1499	4.77
7	A	1599	1448	7.21
8	A	1505	1363	59.35
9	A	1297	1174	8.60
10	A	1260	1141	0.61
11	A	1187	1075	15.80
12	A	993	899	32.28
13	A	438	397	18.89
14	A	232	210	6.65
15	A	114	103	208.04

Atom	x (Å)	y (Å)	z (Å)
C1	1.152	-0.213	-0.000
O2	-0.029	0.619	0.000
O3	-1.139	-0.344	0.000
H4	1.983	0.476	-0.000
H5	1.172	-0.831	0.885
H6	1.172	-0.831	-0.885
H7	-1.890	0.270	-0.000

	C1	O2	O3	H4	H5	H6	H7
C1		1.4448	2.2941	1.0800	1.0792	1.0792	3.0803
O2	1.4448		1.4689	2.0176	2.0802	2.0802	1.8932
O3	2.2941	1.4689		3.2277	2.5218	2.5215	0.9709
H4	1.0800	2.0176	3.2277		1.7744	1.7744	3.8789
H5	1.0792	2.0802	2.5218	1.7744		1.7697	3.3725
H6	1.0792	2.0802	2.5215	1.7744	1.7697		3.3722
H7	3.0803	1.8932	0.9709	3.8789	3.3725	3.3722

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	103.877	O2	C1	H4	105.172
O2	C1	H5	110.173	O2	C1	H6	110.171
O2	O3	H7	99.771	H4	C1	H5	110.534
H4	C1	H6	110.533	H5	C1	H6	110.157

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

using model chemistry: HF/3-21G

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	-0.244
2	O	-0.387
3	O	-0.417
4	H	0.214
5	H	0.211
6	H	0.211
7	H	0.412

	x	y	z	Total
	0.374	0.001	-0.000	0.374
CHELPG
AIM
ESP

	x	y	z
x	4.043	0.301	0.000
y	0.301	2.352	0.000
z	0.000	0.000	1.736

<r²>	46.427
(<r²>)^1/2	6.814

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

using model chemistry: HF/3-21G

States and conformations

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