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	hartrees
Energy at 0K	-190.927954
Energy at 298.15K	-190.933157
HF Energy	-190.927954
Nuclear repulsion energy	79.562810

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3684	3541	7.34
2	A	3090	2971	71.08
3	A	1518	1459	0.02
4	A	1365	1312	2.59
5	A	1183	1137	2.56
6	A	979	941	107.08
7	A	543	522	157.11
8	A	413	397	47.19
9	B	3685	3542	12.91
10	B	3161	3039	45.74
11	B	1449	1393	33.40
12	B	1336	1284	31.95
13	B	1006	967	279.91
14	B	997	958	16.58
15	B	389	374	253.67

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.550
O2	0.000	1.200	-0.252
O3	0.000	-1.200	-0.252
H4	-0.899	-0.086	1.169
H5	0.899	0.086	1.169
H6	-0.812	1.250	-0.801
H7	0.812	-1.250	-0.801

	C1	O2	O3	H4	H5	H6	H7
C1		1.4438	1.4438	1.0952	1.0952	2.0115	2.0115
O2	1.4438		2.4010	2.1179	2.0176	0.9812	2.6391
O3	1.4438	2.4010		2.0176	2.1179	2.6391	0.9812
H4	1.0952	2.1179	2.0176		1.8063	2.3823	2.8572
H5	1.0952	2.0176	2.1179	1.8063		2.8572	2.3823
H6	2.0115	0.9812	2.6391	2.3823	2.8572		2.9809
H7	2.0115	2.6391	0.9812	2.8572	2.3823	2.9809

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	110.645	C1	O3	H7	110.645
O2	C1	O3	112.500	O2	C1	H4	112.321
O2	C1	H5	104.401	O3	C1	H4	104.401
O3	C1	H5	112.321	H4	C1	H5	111.105

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

using model chemistry: B3LYP/SDD

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	-0.156
2	O	-0.481
3	O	-0.481
4	H	0.203
5	H	0.203
6	H	0.356
7	H	0.356

	x	y	z	Total
	0.000	0.000	-0.098	0.098
CHELPG
AIM
ESP

	x	y	z
x	2.654	-0.148	0.000
y	-0.148	2.854	0.000
z	0.000	0.000	2.634

<r²>	47.424
(<r²>)^1/2	6.887

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

using model chemistry: B3LYP/SDD

States and conformations

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