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	hartrees
Energy at 0K	-189.986103
Energy at 298.15K	-189.991497
HF Energy	-189.986103
Nuclear repulsion energy	82.645446

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4143	3764	45.93
2	A	3207	2914	75.77
3	A	1668	1516	2.31
4	A	1511	1373	4.93
5	A	1303	1184	0.92
6	A	1152	1047	137.85
7	A	619	562	97.23
8	A	432	393	69.28
9	B	4142	3763	75.36
10	B	3253	2956	63.84
11	B	1598	1452	91.13
12	B	1485	1349	48.70
13	B	1204	1094	273.84
14	B	1099	998	17.43
15	B	399	363	207.75

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.527
O2	0.000	1.151	-0.245
O3	0.000	-1.151	-0.245
H4	-0.882	-0.062	1.151
H5	0.882	0.062	1.151
H6	-0.781	1.175	-0.774
H7	0.781	-1.175	-0.774

	C1	O2	O3	H4	H5	H6	H7
C1		1.3857	1.3857	1.0823	1.0823	1.9188	1.9188
O2	1.3857		2.3019	2.0487	1.9776	0.9433	2.5099
O3	1.3857	2.3019		1.9776	2.0487	2.5099	0.9433
H4	1.0823	2.0487	1.9776		1.7688	2.2901	2.7761
H5	1.0823	1.9776	2.0487	1.7688		2.7761	2.2901
H6	1.9188	0.9433	2.5099	2.2901	2.7761		2.8213
H7	1.9188	2.5099	0.9433	2.7761	2.2901	2.8213

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	109.483	C1	O3	H7	109.483
O2	C1	O3	112.325	O2	C1	H4	111.632
O2	C1	H5	105.859	O3	C1	H4	105.859
O3	C1	H5	111.632	H4	C1	H5	109.606

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

using model chemistry: HF/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	0.204
2	O	-0.446
3	O	-0.446
4	H	0.066
5	H	0.066
6	H	0.277
7	H	0.277

	x	y	z	Total
	0.000	0.000	-0.138	0.138
CHELPG
AIM
ESP

	x	y	z
x	2.832	-0.111	0.000
y	-0.111	2.880	0.000
z	0.000	0.000	2.911

<r²>	44.556
(<r²>)^1/2	6.675

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

using model chemistry: HF/TZVP

States and conformations

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