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	hartrees
Energy at 0K	-189.105440
Energy at 298.15K	-189.109891
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	3277	3.66
2	A	3185	3041	17.62
3	A	3167	3024	40.51
4	A	3091	2951	18.11
5	A	1623	1550	6.38
6	A	1574	1503	3.49
7	A	1506	1438	2.05
8	A	1338	1277	52.57
9	A	1178	1125	0.48
10	A	1173	1120	16.98
11	A	1014	968	12.98
12	A	864	825	7.13
13	A	402	384	19.35
14	A	231	221	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>	48.066
(<r²>)^1/2	6.933

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)