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	hartrees
Energy at 0K	-190.085487
Energy at 298.15K	-190.090760
HF Energy	-190.085487
Nuclear repulsion energy	81.824287

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3697	3654	23.25
2	A	2945	2911	59.68
3	A	1452	1435	0.03
4	A	1340	1324	2.56
5	A	1173	1160	0.10
6	A	1039	1027	106.65
7	A	585	578	94.45
8	A	399	394	40.36
9	B	3698	3655	39.50
10	B	2991	2957	38.98
11	B	1395	1379	53.44
12	B	1316	1300	21.77
13	B	1078	1066	258.58
14	B	988	977	21.17
15	B	415	410	210.90

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.525
O2	0.000	1.160	-0.244
O3	0.000	-1.160	-0.244
H4	-0.897	-0.084	1.164
H5	0.897	0.084	1.164
H6	-0.810	1.159	-0.787
H7	0.810	-1.159	-0.787

	C1	O2	O3	H4	H5	H6	H7
C1		1.3920	1.3920	1.1050	1.1050	1.9283	1.9283
O2	1.3920		2.3207	2.0823	1.9870	0.9746	2.5156
O3	1.3920	2.3207		1.9870	2.0823	2.5156	0.9746
H4	1.1050	2.0823	1.9870		1.8024	2.3147	2.8064
H5	1.1050	1.9870	2.0823	1.8024		2.8064	2.3147
H6	1.9283	0.9746	2.5156	2.3147	2.8064		2.8271
H7	1.9283	2.5156	0.9746	2.8064	2.3147	2.8271

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	107.836	C1	O3	H7	107.836
O2	C1	O3	112.937	O2	C1	H4	112.503
O2	C1	H5	104.867	O3	C1	H4	104.867
O3	C1	H5	112.503	H4	C1	H5	109.286

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

using model chemistry: LSDA/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	-0.135
2	O	-0.362
3	O	-0.362
4	H	0.153
5	H	0.153
6	H	0.277
7	H	0.277

	x	y	z	Total
	0.000	0.000	-0.309	0.309
CHELPG
AIM
ESP

	x	y	z
x	3.333	-0.170	0.000
y	-0.170	3.544	0.000
z	0.000	0.000	3.487

<r²>	45.313
(<r²>)^1/2	6.732

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

using model chemistry: LSDA/TZVP

States and conformations

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