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

CID/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -1.3581 -0.5600 0.1211   -1.3435 -0.5956 0.1135
C2 -0.6308 0.6456 -0.2768   -0.6454 0.6256 -0.2889
C3 0.7816 0.5517 0.2738   0.7636 0.5753 0.2759
O4 1.4080 -0.6257 -0.1711   1.4261 -0.5887 -0.1518
H5 -1.6523 -0.4906 1.0865   -1.6489 -0.5254 1.0754
H6 -2.1954 -0.6776 -0.4315   -2.1718 -0.7411 -0.4458
H7 -1.1044 1.5788 0.0479   -1.1473 1.5485 0.0223
H8 -0.5770 0.6601 -1.3646   -0.5814 0.6314 -1.3762
H9 1.3834 1.3926 -0.0673   1.3456 1.4291 -0.0675
H10 0.7505 0.5907 1.3701   0.7208 0.6236 1.3715
H11 0.7330 -1.3127 -0.1020   0.7693 -1.2932 -0.0824
Atom - Atom Distances (Å)
  N1 C2 C3 O4 H5 H6 H7 H8 H9 H10 H11
N1 1.4631 2.4160 2.7823 1.0117 1.0100 2.1550 2.0750 3.3710 2.7074 2.2336
C2 1.4631 1.5188 2.4051 2.0477 2.0549 1.0957 1.0892 2.1584 2.1502 2.3928
C3 2.4160 1.5188 1.4060 2.7696 3.2971 2.1594 2.1311 1.0889 1.0974 1.9026
O4 2.7823 2.4051 1.4060 3.3115 3.6132 3.3497 2.6491 2.0211 2.0706 0.9657
H5 1.0117 2.0477 2.7696 3.3115 1.6230 2.3794 2.9135 3.7542 2.6502 2.7889
H6 1.0100 2.0549 3.2971 3.6132 1.6230 2.5517 2.2977 4.1504 3.6786 3.0145
H7 2.1550 1.0957 2.1594 3.3497 2.3794 2.5517 1.7656 2.4974 2.4830 3.4292
H8 2.0750 1.0892 2.1311 2.6491 2.9135 2.2977 1.7656 2.4622 3.0406 2.6837
H9 3.3710 2.1584 1.0889 2.0211 3.7542 4.1504 2.4974 2.4622 1.7635 2.7827
H10 2.7074 2.1502 1.0974 2.0706 2.6502 3.6786 2.4830 3.0406 1.7635 2.4063
H11 2.2336 2.3928 1.9026 0.9657 2.7889 3.0145 3.4292 2.6837 2.7827 2.4063
Maximum atom distance is 4.1504Å 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 108.223 C2 C3 O4 110.574
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H7 113.977 N1 C2 H8 107.882
C2 N1 H5 110.341 C2 N1 H6 111.056
C2 C3 H9 110.648 C2 C3 H10 109.488
C3 C2 H7 110.317 C3 C2 H8 108.474
C3 O4 H11 105.168 O4 C3 H9 107.535
O4 C3 H10 111.008 H5 N1 H6 106.792
H7 C2 H8 107.818 H9 C3 H10 107.531

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