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	hartrees
Energy at 0K	-190.777167
Energy at 298.15K	-190.782393
HF Energy	-190.777167
Nuclear repulsion energy	81.560815

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3851	3703	26.12
2	A	3057	2940	58.82
3	A	1502	1444	0.04
4	A	1388	1334	3.47
5	A	1206	1160	0.70
6	A	1062	1021	92.71
7	A	564	542	66.15
8	A	376	361	54.70
9	B	3850	3703	45.22
10	B	3113	2993	38.94
11	B	1434	1379	67.15
12	B	1360	1308	25.42
13	B	1101	1059	251.53
14	B	1008	969	17.62
15	B	377	362	166.32

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.529
O2	0.000	1.168	-0.247
O3	0.000	-1.168	-0.247
H4	-0.897	-0.074	1.162
H5	0.897	0.074	1.162
H6	-0.806	1.173	-0.775
H7	0.806	-1.173	-0.775

	C1	O2	O3	H4	H5	H6	H7
C1		1.4017	1.4017	1.1003	1.1003	1.9303	1.9303
O2	1.4017		2.3356	2.0811	1.9961	0.9636	2.5317
O3	1.4017	2.3356		1.9961	2.0811	2.5317	0.9636
H4	1.1003	2.0811	1.9961		1.7997	2.3059	2.8034
H5	1.1003	1.9961	2.0811	1.7997		2.8034	2.3059
H6	1.9303	0.9636	2.5317	2.3059	2.8034		2.8468
H7	1.9303	2.5317	0.9636	2.8034	2.3059	2.8468

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	107.954	C1	O3	H7	107.954
O2	C1	O3	112.838	O2	C1	H4	111.995
O2	C1	H5	105.198	O3	C1	H4	105.198
O3	C1	H5	111.995	H4	C1	H5	109.726

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

using model chemistry: PBE1PBE/aug-cc-pVDZ

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	1.181
2	O	-0.442
3	O	-0.442
4	H	-0.246
5	H	-0.246
6	H	0.098
7	H	0.098

	x	y	z	Total
	0.000	0.000	-0.130	0.130
CHELPG
AIM
ESP

	x	y	z
x	3.620	-0.125	0.000
y	-0.125	4.080	0.000
z	0.000	0.000	3.844

<r²>	45.572
(<r²>)^1/2	6.751

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

using model chemistry: PBE1PBE/aug-cc-pVDZ

States and conformations

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