return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Experimental > One molecule all properties

Experimental data for HOCH2CH2NH2 (monoethanolamine)

22 02 02 11 45
Other names
MEA; Ethanol, 2-amino-; β-Aminoethanol; β-Aminoethyl alcohol; β-Hydroxyethylamine; Aminoethanol; Colamine; Ethanolamine; 2-Amino-1-Ethanol; β-Ethanolamine; 2-Aminoethan-1-ol;
INChI INChIKey SMILES IUPAC name
InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2 HZAXFHJVJLSVMW-UHFFFAOYSA-N NCCO 2-Aminoethan-1-ol
State Conformation
1A' CS
Enthalpy of formation (Hfg), Entropy, Integrated heat capacity (0 K to 298.15 K) (HH), Heat Capacity (Cp)
Property Value Uncertainty units Reference Comment
Information can also be found for this species in the NIST Chemistry Webbook
Vibrational levels (cm-1) vibrations
Mode Number Symmetry Frequency Intensity Comment Description
Fundamental(cm-1) Harmonic(cm-1) Reference (km mol-1) unc. Reference

Calculated vibrational frequencies for HOCH2CH2NH2 (monoethanolamine).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment

Calculated rotational constants for HOCH2CH2NH2 (monoethanolamine).
Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6
Geometric Data
picture of monoethanolamine

Point Group C1


Internal coordinates
distances (r) in Å, angles (a) in degrees, dihedrals (d) in degrees
Description Value unc. Connectivity Reference Comment
Atom 1 Atom 2 Atom 3 Atom 4

Cartesians
Atom x (Å) y (Å) z (Å)

Atom - Atom Distances bond lengths
Distances in Å
 

Calculated geometries for HOCH2CH2NH2 (monoethanolamine).

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
C-N 1
C-C 1
C-O 1
H-C 4
H-N 2
H-O 1

Connectivity
Atom 1 Atom 2
N1 C2
N1 H5
N1 H6
C2 C3
C2 H7
C2 H8
C3 O4
C3 H9
C3 H10
O4 H11
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1A'
Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
State Config State description Conf description Exp. min. Dipole (Debye) Reference comment Point Group Components
x y z total dipole quadrupole
1 1 1A' Cs False           Cs 2 3
1 2 1A C1 OH out True           C1 3 5
1 3 1A C1 OH in True           C1 3 5
Experimental dipole measurement abbreviations: MW microwave; DT Dielectric with Temperature variation; DR Indirect (usually an upper limit); MB Molecular beam
Calculated electric dipole moments for HOCH2CH2NH2 (monoethanolamine).
Electric quadrupole moment quadrupole
State Config State description Conf description Exp. min. Quadrupole (D Å) Reference comment Point Group Components
xx yy zz dipole quadrupole
1 1 1A' Cs False       Cs 2 3
1 2 1A C1 OH out True       C1 3 5
1 3 1A C1 OH in True       C1 3 5

Calculated electric quadrupole moments for HOCH2CH2NH2 (monoethanolamine).

Browse
PreviousNext