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	hartrees
Energy at 0K	-190.351643
Energy at 298.15K	-190.356350
HF Energy	-189.808670
Nuclear repulsion energy	80.569259

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3819	3586	50.33
2	A	3245	3048	12.73
3	A	3219	3024	32.35
4	A	3117	2928	33.08
5	A	1564	1469	8.32
6	A	1517	1425	5.33
7	A	1493	1402	1.34
8	A	1368	1285	52.04
9	A	1213	1139	8.20
10	A	1196	1123	4.18
11	A	1062	998	26.60
12	A	851	799	11.07
13	A	445	418	11.61
14	A	262	246	5.64
15	A	169	159	145.75

Atom	x (Å)	y (Å)	z (Å)
C1	1.129	-0.228	0.030
O2	-0.010	0.621	-0.039
O3	-1.154	-0.312	-0.071
H4	1.972	0.458	0.005
H5	1.131	-0.804	0.954
H6	1.162	-0.895	-0.830
H7	-1.724	0.139	0.572

	C1	O2	O3	H4	H5	H6	H7
C1		1.4227	2.2874	1.0873	1.0888	1.0885	2.9278
O2	1.4227		1.4769	1.9887	2.0780	2.0725	1.8828
O3	2.2874	1.4769		3.2205	2.5527	2.5060	0.9708
H4	1.0873	1.9887	3.2205		1.7889	1.7848	3.7528
H5	1.0888	2.0780	2.5527	1.7889		1.7874	3.0311
H6	1.0885	2.0725	2.5060	1.7848	1.7874		3.3712
H7	2.9278	1.8828	0.9708	3.7528	3.0311	3.3712

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	104.146	O2	C1	H4	104.008
O2	C1	H5	110.967	O2	C1	H6	110.537
O2	O3	H7	98.451	H4	C1	H5	110.587
H4	C1	H6	110.230	H5	C1	H6	110.356

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

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

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	-0.166
2	O	-0.233
3	O	-0.386
4	H	0.144
5	H	0.134
6	H	0.142
7	H	0.365

	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/6-31+G**

States and conformations

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