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	hartrees
Energy at 0K	-190.327755
Energy at 298.15K	-190.332433
HF Energy	-189.790550
Nuclear repulsion energy	80.291393

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3694	3527
2	A	3161	3018
3	A	3134	2992
4	A	3050	2912
5	A	1554	1484
6	A	1511	1442
7	A	1485	1417
8	A	1376	1313
9	A	1214	1159
10	A	1188	1134
11	A	1056	1008
12	A	834	796
13	A	445	425
14	A	261	250
15	A	163	155

Atom	x (Å)	y (Å)	z (Å)
C1	1.127	-0.234	0.027
O2	-0.009	0.626	-0.032
O3	-1.166	-0.292	-0.092
H4	1.984	0.450	0.024
H5	1.124	-0.836	0.946
H6	1.166	-0.891	-0.850
H7	-1.633	0.008	0.713

	C1	O2	O3	H4	H5	H6	H7
C1		1.4263	2.2973	1.0964	1.0985	1.0972	2.8547
O2	1.4263		1.4787	2.0020	2.0926	2.0866	1.8910
O3	2.2973	1.4787		3.2390	2.5727	2.5247	0.9779
H4	1.0964	2.0020	3.2390		1.8011	1.7979	3.7092
H5	1.0985	2.0926	2.5727	1.8011		1.7975	2.8931
H6	1.0972	2.0866	2.5247	1.7979	1.7975		3.3301
H7	2.8547	1.8910	0.9779	3.7092	2.8931	3.3301

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	104.508	O2	C1	H4	104.280
O2	C1	H5	111.292	O2	C1	H6	110.885
O2	O3	H7	98.608	H4	C1	H5	110.282
H4	C1	H6	110.089	H5	C1	H6	109.895

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

using model chemistry: MP4/6-31G*

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.143
2	O	-0.360
3	O	-0.468
4	H	0.176
5	H	0.158
6	H	0.176
7	H	0.462

	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>	46.511
(<r²>)^1/2	6.820

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

using model chemistry: MP4/6-31G*

States and conformations

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