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

M06-2X/6-311G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -1.3516 -0.5593 0.1217   -1.3356 -0.5978 0.1141
C2 -0.6299 0.6550 -0.2748   -0.6462 0.6337 -0.2866
C3 0.7883 0.5530 0.2713   0.7691 0.5784 0.2737
O4 1.3965 -0.6359 -0.1707   1.4162 -0.5960 -0.1517
H5 -1.6455 -0.4976 1.0907   -1.6407 -0.5363 1.0796
H6 -2.1857 -0.6914 -0.4359   -2.1601 -0.7594 -0.4502
H7 -1.1033 1.5879 0.0583   -1.1500 1.5551 0.0334
H8 -0.5771 0.6699 -1.3659   -0.5832 0.6405 -1.3773
H9 1.3950 1.3915 -0.0766   1.3542 1.4313 -0.0761
H10 0.7562 0.5960 1.3714   0.7249 0.6302 1.3730
H11 0.6991 -1.3016 -0.1083   0.7381 -1.2814 -0.0898
Atom - Atom Distances (Å)
  N1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11
N1 1.4671 2.4163 2.7646 1.0144 1.0121 2.1624 2.0793 3.3747 2.7090 2.1930
C2 1.4671 1.5232 2.4050 2.0553 2.0638 1.0978 1.0925 2.1638 2.1528 2.3712
C3 2.4163 1.5232 1.4067 2.7746 3.3006 2.1667 2.1350 1.0919 1.1014 1.8952
O4 2.7646 2.4050 1.4067 3.2961 3.5925 3.3536 2.6511 2.0296 2.0750 0.9661
H5 1.0144 2.0553 2.7746 3.2961 1.6309 2.3894 2.9222 3.7651 2.6538 2.7534
H6 1.0121 2.0638 3.3006 3.5925 1.6309 2.5712 2.3034 4.1581 3.6849 2.9668
H7 2.1624 1.0978 2.1667 3.3536 2.3894 2.5712 1.7742 2.5097 2.4831 3.4097
H8 2.0793 1.0925 2.1350 2.6511 2.9222 2.3034 1.7742 2.4642 3.0456 2.6640
H9 3.3747 2.1638 1.0919 2.0296 3.7651 4.1581 2.5097 2.4642 1.7713 2.7818
H10 2.7090 2.1528 1.1014 2.0750 2.6538 3.6849 2.4831 3.0456 1.7713 2.4070
H11 2.1930 2.3712 1.8952 0.9661 2.7534 2.9668 3.4097 2.6640 2.7818 2.4070
Maximum atom distance is 4.1581Å 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 107.796 C2 C3 O4 110.276
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H7 114.159 N1 C2 H8 107.755
C2 N1 H5 110.507 C2 N1 H6 111.379
C2 C3 H9 110.590 C2 C3 H10 109.164
C3 C2 H7 110.466 C3 C2 H8 108.295
C3 O4 H11 104.477 O4 C3 H9 107.981
O4 C3 H10 111.070 H5 N1 H6 107.180
H7 C2 H8 108.197 H9 C3 H10 107.726

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