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	hartrees
Energy at 0K	-190.299736
Energy at 298.15K	-190.304437
HF Energy	-189.791819
Nuclear repulsion energy	80.668238

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3727	3511	37.87
2	A	3219	3033	15.60
3	A	3191	3007	38.56
4	A	3099	2920	28.47
5	A	1576	1485	7.50
6	A	1532	1443	4.04
7	A	1506	1419	1.83
8	A	1389	1308	60.69
9	A	1231	1159	5.56
10	A	1205	1135	2.54
11	A	1078	1016	23.20
12	A	871	821	10.42
13	A	451	425	9.22
14	A	269	253	5.64
15	A	156	147	138.02

Atom	x (Å)	y (Å)	z (Å)
C1	1.123	-0.231	0.029
O2	-0.011	0.622	-0.035
O3	-1.158	-0.296	-0.088
H4	1.974	0.454	0.019
H5	1.123	-0.824	0.948
H6	1.164	-0.891	-0.841
H7	-1.647	0.041	0.687

	C1	O2	O3	H4	H5	H6	H7
C1		1.4203	2.2848	1.0920	1.0940	1.0931	2.8605
O2	1.4203		1.4698	1.9931	2.0841	2.0784	1.8801
O3	2.2848	1.4698		3.2222	2.5601	2.5122	0.9767
H4	1.0920	1.9931	3.2222		1.7941	1.7906	3.7054
H5	1.0940	2.0841	2.5601	1.7941		1.7905	2.9143
H6	1.0931	2.0784	2.5122	1.7906	1.7905		3.3328
H7	2.8605	1.8801	0.9767	3.7054	2.9143	3.3328

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	104.468	O2	C1	H4	104.233
O2	C1	H5	111.307	O2	C1	H6	110.903
O2	O3	H7	98.424	H4	C1	H5	110.310
H4	C1	H6	110.065	H5	C1	H6	109.902

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

using model chemistry: MP2=FULL/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	-0.194
2	O	-0.309
3	O	-0.433
4	H	0.174
5	H	0.154
6	H	0.170
7	H	0.438

	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>	46.272
(<r²>)^1/2	6.802

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

using model chemistry: MP2=FULL/6-31G*

States and conformations

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