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	hartrees
Energy at 0K	-190.813626
Energy at 298.15K	-190.818854
HF Energy	-190.813626
Nuclear repulsion energy	80.797308

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3679	3637	14.28
2	A	2955	2922	63.72
3	A	1468	1452	0.38
4	A	1352	1337	3.10
5	A	1170	1157	2.56
6	A	994	983	94.39
7	A	557	551	83.31
8	A	392	388	43.77
9	B	3679	3637	25.38
10	B	3004	2970	46.93
11	B	1407	1391	56.71
12	B	1327	1312	17.55
13	B	1007	996	270.80
14	B	985	974	0.35
15	B	411	407	187.65

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.531
O2	0.000	1.182	-0.248
O3	0.000	-1.182	-0.248
H4	-0.899	-0.083	1.165
H5	0.899	0.083	1.165
H6	-0.819	1.180	-0.776
H7	0.819	-1.180	-0.776

	C1	O2	O3	H4	H5	H6	H7
C1		1.4161	1.4161	1.1027	1.1027	1.9425	1.9425
O2	1.4161		2.3649	2.0984	2.0031	0.9744	2.5559
O3	1.4161	2.3649		2.0031	2.0984	2.5559	0.9744
H4	1.1027	2.0984	2.0031		1.8054	2.3171	2.8146
H5	1.1027	2.0031	2.0984	1.8054		2.8146	2.3171
H6	1.9425	0.9744	2.5559	2.3171	2.8146		2.8731
H7	1.9425	2.5559	0.9744	2.8146	2.3171	2.8731

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	107.258	C1	O3	H7	107.258
O2	C1	O3	113.239	O2	C1	H4	112.246
O2	C1	H5	104.679	O3	C1	H4	104.679
O3	C1	H5	112.246	H4	C1	H5	109.894

All results from a given calculation for CH₂(OH)₂ (methanediol)

using model chemistry: PBEPBE/TZVP

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	-0.060
2	O	-0.346
3	O	-0.346
4	H	0.119
5	H	0.119
6	H	0.256
7	H	0.256

	x	y	z	Total
	0.000	0.000	-0.207	0.207
CHELPG
AIM
ESP

	x	y	z
x	3.319	-0.180	0.000
y	-0.180	3.629	0.000
z	0.000	0.000	3.452

<r²>	46.297
(<r²>)^1/2	6.804

All results from a given calculation for CH2(OH)2 (methanediol)

using model chemistry: PBEPBE/TZVP

States and conformations

All results from a given calculation for CH₂(OH)₂ (methanediol)