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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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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 |
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Maximum atom distance is 4.1576Å
between atoms H6 and H9.
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.