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	hartrees
Energy at 0K	-188.846942
Energy at 298.15K	-188.852279
HF Energy	-188.846942
Nuclear repulsion energy	80.900447

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3868	3491	14.90
2	A	3249	2932	61.47
3	A	1711	1544	3.29
4	A	1515	1367	3.23
5	A	1305	1178	0.67
6	A	1075	970	144.70
7	A	593	535	165.01
8	A	426	384	43.53
9	B	3868	3491	23.43
10	B	3296	2975	69.46
11	B	1579	1425	55.74
12	B	1474	1330	54.21
13	B	1158	1045	199.19
14	B	1077	972	53.83
15	B	391	353	263.68

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.542
O2	0.000	1.180	-0.247
O3	0.000	-1.180	-0.247
H4	-0.879	-0.076	1.161
H5	0.879	0.076	1.161
H6	-0.785	1.211	-0.811
H7	0.785	-1.211	-0.811

	C1	O2	O3	H4	H5	H6	H7
C1		1.4195	1.4195	1.0780	1.0780	1.9783	1.9783
O2	1.4195		2.3595	2.0818	1.9940	0.9670	2.5785
O3	1.4195	2.3595		1.9940	2.0818	2.5785	0.9670
H4	1.0780	2.0818	1.9940		1.7649	2.3569	2.8193
H5	1.0780	1.9940	2.0818	1.7649		2.8193	2.3569
H6	1.9783	0.9670	2.5785	2.3569	2.8193		2.8860
H7	1.9783	2.5785	0.9670	2.8193	2.3569	2.8860

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H6	110.541	C1	O3	H7	110.541
O2	C1	O3	112.422	O2	C1	H4	112.202
O2	C1	H5	105.129	O3	C1	H4	105.129
O3	C1	H5	112.202	H4	C1	H5	109.890

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

using model chemistry: HF/3-21G*

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	0.229
2	O	-0.704
3	O	-0.704
4	H	0.207
5	H	0.207
6	H	0.382
7	H	0.382

	x	y	z	Total
	0.000	0.000	-0.149	0.149
CHELPG
AIM
ESP

	x	y	z
x	2.301	-0.167	0.000
y	-0.167	2.160	0.000
z	0.000	0.000	2.281

<r²>	45.927
(<r²>)^1/2	6.777

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

using model chemistry: HF/3-21G*

States and conformations

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