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	hartrees
Energy at 0K	-189.804943
Energy at 298.15K	-189.809439
Nuclear repulsion energy	78.725856

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3414	3294	3.99
2	A	3128	3018	17.75
3	A	3102	2994	48.25
4	A	3039	2933	25.36
5	A	1586	1530	8.95
6	A	1529	1475	5.82
7	A	1472	1420	1.40
8	A	1347	1300	48.88
9	A	1165	1125	4.73
10	A	1152	1112	2.01
11	A	1024	988	9.23
12	A	893	861	13.85
13	A	407	393	15.34
14	A	234	226	5.01
15	A	87	84	150.35

Atom	x (Å)	y (Å)	z (Å)
C1	1.153	-0.232	0.025
O2	-0.011	0.648	-0.033
O3	-1.167	-0.347	-0.047
H4	2.008	0.450	0.005
H5	1.159	-0.824	0.945
H6	1.187	-0.898	-0.843
H7	-1.846	0.251	0.386

	C1	O2	O3	H4	H5	H6	H7
C1		1.4593	2.3240	1.0941	1.0946	1.0947	3.0584
O2	1.4593		1.5254	2.0290	2.1189	2.1163	1.9237
O3	2.3240	1.5254		3.2746	2.5735	2.5458	1.0024
H4	1.0941	2.0290	3.2746		1.7966	1.7920	3.8779
H5	1.0946	2.1189	2.5735	1.7966		1.7902	3.2395
H6	1.0947	2.1163	2.5458	1.7920	1.7902		3.4682
H7	3.0584	1.9237	1.0024	3.8779	3.2395	3.4682

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	O3	102.249	O2	C1	H4	104.326
O2	C1	H5	111.331	O2	C1	H6	111.114
O2	O3	H7	96.925	H4	C1	H5	110.335
H4	C1	H6	109.914	H5	C1	H6	109.714

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

using model chemistry: B3LYP/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
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. 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Number	Element	Mulliken
1	C	-0.298
2	O	-0.300
3	O	-0.356
4	H	0.203
5	H	0.191
6	H	0.199
7	H	0.360

	x	y	z	Total
	0.313	-0.011	0.864	0.919
CHELPG
AIM
ESP

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

using model chemistry: B3LYP/3-21G

States and conformations

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