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	hartrees
Energy at 0K	-190.351379
Energy at 298.15K	-190.356133
HF Energy	-189.803686
Nuclear repulsion energy	80.829126

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3843	3618	26.18
2	A	3210	3022	22.62
3	A	3181	2994	48.15
4	A	3096	2915	35.52
5	A	1572	1480	7.54
6	A	1528	1438	2.61
7	A	1502	1414	5.94
8	A	1391	1310	53.43
9	A	1234	1162	5.61
10	A	1202	1131	3.30
11	A	1081	1018	22.05
12	A	880	829	11.87
13	A	454	427	6.44
14	A	261	245	6.53
15	A	189	177	126.32

Atom	x (Å)	y (Å)	z (Å)
C1	1.124	-0.230	0.024
O2	-0.015	0.620	-0.027
O3	-1.161	-0.284	-0.096
H4	1.975	0.450	0.030
H5	1.124	-0.839	0.931
H6	1.168	-0.876	-0.853
H7	-1.603	-0.043	0.730

	C1	O2	O3	H4	H5	H6	H7
C1		1.4221	2.2891	1.0895	1.0919	1.0904	2.8231
O2	1.4221		1.4612	1.9975	2.0839	2.0782	1.8802
O3	2.2891	1.4612		3.2232	2.5666	2.5200	0.9677
H4	1.0895	1.9975	3.2232		1.7881	1.7857	3.6789
H5	1.0919	2.0839	2.5666	1.7881		1.7852	2.8480
H6	1.0904	2.0782	2.5200	1.7857	1.7852		3.2986
H7	2.8231	1.8802	0.9677	3.6789	2.8480	3.2986

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	105.099	O2	C1	H4	104.596
O2	C1	H5	111.304	O2	C1	H6	110.927
O2	O3	H7	99.437	H4	C1	H5	110.116
H4	C1	H6	110.011	H5	C1	H6	109.784

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

using model chemistry: QCISD/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	0.009
2	O	-0.370
3	O	-0.372
4	H	0.127
5	H	0.109
6	H	0.128
7	H	0.369

	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>	46.106
(<r²>)^1/2	6.790

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

using model chemistry: QCISD/6-31G**

States and conformations

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