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	hartrees
Energy at 0K	-190.920877
Energy at 298.15K	-190.926116
HF Energy	-190.920877
Nuclear repulsion energy	80.865275

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3716	3663	13.82
2	A	2973	2931	71.61
3	A	1491	1470	0.78
4	A	1368	1348	3.08
5	A	1184	1167	3.27
6	A	989	975	98.37
7	A	558	550	82.32
8	A	398	392	44.95
9	B	3716	3663	23.60
10	B	3023	2979	55.15
11	B	1427	1407	60.23
12	B	1343	1323	19.00
13	B	1005	991	158.15
14	B	984	970	122.57
15	B	411	405	186.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.533
O2	0.000	1.183	-0.248
O3	0.000	-1.183	-0.248
H4	-0.896	-0.080	1.162
H5	0.896	0.080	1.162
H6	-0.811	1.180	-0.777
H7	0.811	-1.180	-0.777

	C1	O2	O3	H4	H5	H6	H7
C1		1.4170	1.4170	1.0981	1.0981	1.9407	1.9407
O2	1.4170		2.3655	2.0940	2.0017	0.9687	2.5539
O3	1.4170	2.3655		2.0017	2.0940	2.5539	0.9687
H4	1.0981	2.0940	2.0017		1.7999	2.3140	2.8082
H5	1.0981	2.0017	2.0940	1.7999		2.8082	2.3140
H6	1.9407	0.9687	2.5539	2.3140	2.8082		2.8643
H7	1.9407	2.5539	0.9687	2.8082	2.3140	2.8643

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	107.385	C1	O3	H7	107.385
O2	C1	O3	113.169	O2	C1	H4	112.103
O2	C1	H5	104.763	O3	C1	H4	104.763
O3	C1	H5	112.103	H4	C1	H5	110.082

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

using model chemistry: B97D3/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	0.008
2	O	-0.368
3	O	-0.368
4	H	0.105
5	H	0.105
6	H	0.259
7	H	0.259

	x	y	z	Total
	0.000	0.000	-0.189	0.189
CHELPG
AIM
ESP

	x	y	z
x	3.261	-0.167	0.000
y	-0.167	3.570	0.000
z	0.000	0.000	3.395

<r²>	46.177
(<r²>)^1/2	6.795

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

using model chemistry: B97D3/TZVP

States and conformations

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