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	hartrees
Energy at 0K	-189.105440
Energy at 298.15K	-189.109885
HF Energy	-188.757281
Nuclear repulsion energy	78.222583

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3432	3254	3.66
2	A	3185	3019	17.62
3	A	3167	3003	40.51
4	A	3091	2930	18.11
5	A	1623	1539	6.38
6	A	1574	1492	3.49
7	A	1506	1428	2.05
8	A	1338	1268	52.57
9	A	1178	1117	0.48
10	A	1173	1112	16.98
11	A	1014	961	12.98
12	A	864	819	7.13
13	A	402	381	19.35
14	A	231	219	6.75
15	A	69	66	164.29

Atom	x (Å)	y (Å)	z (Å)
C1	1.159	-0.235	0.005
O2	-0.011	0.664	-0.006
O3	-1.164	-0.365	-0.008
H4	2.019	0.439	-0.001
H5	1.163	-0.854	0.905
H6	1.165	-0.871	-0.883
H7	-1.900	0.309	0.068

	C1	O2	O3	H4	H5	H6	H7
C1		1.4757	2.3272	1.0924	1.0925	1.0925	3.1077
O2	1.4757		1.5455	2.0421	2.1242	2.1236	1.9231
O3	2.3272	1.5455		3.2830	2.5471	2.5397	1.0006
H4	1.0924	2.0421	3.2830		1.7963	1.7956	3.9212
H5	1.0925	2.1242	2.5471	1.7963		1.7883	3.3813
H6	1.0925	2.1236	2.5397	1.7956	1.7883		3.4195
H7	3.1077	1.9231	1.0006	3.9212	3.3813	3.4195

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	100.737	O2	C1	H4	104.349
O2	C1	H5	110.722	O2	C1	H6	110.674
O2	O3	H7	95.726	H4	C1	H5	110.598
H4	C1	H6	110.529	H5	C1	H6	109.864

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

using model chemistry: MP2=FULL/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	-0.307
3	O	-0.360
4	H	0.192
5	H	0.186
6	H	0.188
7	H	0.367

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: MP2=FULL/3-21G*

States and conformations

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