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	hartrees
Energy at 0K	-189.100168
Energy at 298.15K	-189.104607
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	3264	3.63
2	A	3184	3029	17.68
3	A	3167	3013	40.65
4	A	3090	2940	18.15
5	A	1623	1544	6.36
6	A	1574	1497	3.47
7	A	1506	1432	2.07
8	A	1338	1273	52.56
9	A	1178	1120	0.08
10	A	1173	1116	17.44
11	A	1014	964	13.00
12	A	864	822	7.16
13	A	402	382	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>	0.000
(<r²>)^1/2	0.000

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)