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	hartrees
Energy at 0K	-189.100168
Energy at 298.15K	-189.104613
HF Energy	-188.757251
Nuclear repulsion energy	78.213037

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3432	3275	3.63
2	A	3184	3039	17.68
3	A	3167	3023	40.65
4	A	3090	2950	18.15
5	A	1623	1549	6.36
6	A	1574	1502	3.47
7	A	1506	1437	2.07
8	A	1338	1277	52.56
9	A	1178	1124	0.08
10	A	1173	1120	17.44
11	A	1014	968	13.00
12	A	864	824	7.16
13	A	402	384	19.43
14	A	231	220	6.86
15	A	67	64	164.33

Atom	x (Å)	y (Å)	z (Å)
C1	1.160	-0.235	0.000
O2	-0.011	0.664	-0.000
O3	-1.164	-0.366	-0.000
H4	2.019	0.440	-0.001
H5	1.165	-0.862	0.895
H6	1.164	-0.863	-0.894
H7	-1.902	0.311	0.000

	C1	O2	O3	H4	H5	H6	H7
C1		1.4759	2.3274	1.0926	1.0926	1.0926	3.1095
O2	1.4759		1.5457	2.0423	2.1242	2.1241	1.9231
O3	2.3274	1.5457		3.2833	2.5439	2.5432	1.0007
H4	1.0926	2.0423	3.2833		1.7962	1.7962	3.9225
H5	1.0926	2.1242	2.5439	1.7962		1.7886	3.4027
H6	1.0926	2.1241	2.5432	1.7962	1.7886		3.4025
H7	3.1095	1.9231	1.0007	3.9225	3.4027	3.4025

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	100.730	O2	C1	H4	104.342
O2	C1	H5	110.697	O2	C1	H6	110.692
O2	O3	H7	95.709	H4	C1	H5	110.566
H4	C1	H6	110.569	H5	C1	H6	109.869

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

using model chemistry: MP2/3-21G

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	-0.265
2	O	-0.308
3	O	-0.360
4	H	0.192
5	H	0.187
6	H	0.187
7	H	0.367

<r²>	48.074
(<r²>)^1/2	6.934

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

using model chemistry: MP2/3-21G

States and conformations

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