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: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for HOCH2CH2NH2 (monoethanolamine)

1910171554

CCD/aug-cc-pVTZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -1.3705 -0.5619 0.1204   1.3834 -0.5245 0.1403
C2 -0.6336 0.6417 -0.2807   0.6195 0.6547 -0.2821
C3 0.7774 0.5520 0.2769   -0.7942 0.5347 0.2629
O4 1.4258 -0.6195 -0.1701   -1.4074 -0.6584 -0.1765
H5 -1.6589 -0.4947 1.0879   1.6602 -0.4387 1.1096
H6 -2.2105 -0.6743 -0.4287   2.2314 -0.6214 -0.3994
H7 -1.1016 1.5762 0.0476   1.0598 1.6049 0.0397
H8 -0.5799 0.6551 -1.3698   0.5763 0.6541 -1.3718
H9 1.3721 1.4022 -0.0566   -1.4074 1.3652 -0.0864
H10 0.7395 0.5785 1.3738   -0.7679 0.5748 1.3597
H11 0.7640 -1.3161 -0.1140   -0.7284 -1.3368 -0.1058
Atom - Atom Distances (Å)
  N1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11
N1 1.4671 2.4246 2.8119 1.0118 1.0098 2.1562 2.0801 3.3780 2.7062 2.2759
C2 1.4671 1.5199 2.4175 2.0532 2.0592 1.0955 1.0906 2.1567 2.1510 2.4113
C3 2.4246 1.5199 1.4116 2.7729 3.3060 2.1523 2.1365 1.0898 1.0979 1.9087
O4 2.8119 2.4175 1.4116 3.3336 3.6458 3.3551 2.6621 2.0256 2.0712 0.9625
H5 1.0118 2.0532 2.7729 3.3336 1.6238 2.3836 2.9200 3.7543 2.6430 2.8265
H6 1.0098 2.0592 3.3060 3.6458 1.6238 2.5537 2.3047 4.1576 3.6771 3.0591
H7 2.1562 1.0955 2.1523 3.3551 2.3836 2.5537 1.7692 2.4821 2.4787 3.4456
H8 2.0801 1.0906 2.1365 2.6621 2.9200 2.3047 1.7692 2.4685 3.0454 2.6961
H9 3.3780 2.1567 1.0898 2.0256 3.7543 4.1576 2.4821 2.4685 1.7677 2.7861
H10 2.7062 2.1510 1.0979 2.0712 2.6430 3.6771 2.4787 3.0454 1.7677 2.4091
H11 2.2759 2.4113 1.9087 0.9625 2.8265 3.0591 3.4456 2.6961 2.7861 2.4091
Maximum atom distance is 4.1576Å between atoms H6 and H9.
picture of monoethanolamine
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 C3 108.518 C2 C3 O4 111.052
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H7 113.785 N1 C2 H8 107.926
C2 N1 H5 110.493 C2 N1 H6 111.131
C2 C3 H9 110.385 C2 C3 H10 109.452
C3 C2 H7 109.696 C3 C2 H8 108.745
C3 O4 H11 105.450 O4 C3 H9 107.453
O4 C3 H10 110.623 H5 N1 H6 106.878
H7 C2 H8 108.055 H9 C3 H10 107.807

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.