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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
CBS-Q
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-1.3785 |
-0.5554 |
0.1197 |
|
1.3908 |
-0.5188 |
0.1405 |
| C2 |
-0.6355 |
0.6369 |
-0.2775 |
|
0.6220 |
0.6493 |
-0.2793 |
| C3 |
0.7805 |
0.5430 |
0.2774 |
|
-0.7968 |
0.5264 |
0.2627 |
| O4 |
1.4248 |
-0.6090 |
-0.1733 |
|
-1.4071 |
-0.6470 |
-0.1797 |
| H5 |
-1.6598 |
-0.5019 |
1.0786 |
|
1.6607 |
-0.4461 |
1.1014 |
| H6 |
-2.2052 |
-0.6740 |
-0.4289 |
|
2.2258 |
-0.6232 |
-0.3983 |
| H7 |
-1.1021 |
1.5717 |
0.0453 |
|
1.0616 |
1.5996 |
0.0362 |
| H8 |
-0.5824 |
0.6522 |
-1.3633 |
|
0.5797 |
0.6496 |
-1.3657 |
| H9 |
1.3725 |
1.3938 |
-0.0473 |
|
-1.4067 |
1.3578 |
-0.0788 |
| H10 |
0.7472 |
0.5641 |
1.3711 |
|
-0.7752 |
0.5621 |
1.3562 |
| H11 |
0.8110 |
-1.3251 |
-0.1058 |
|
-0.7762 |
-1.3465 |
-0.0969 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| N1 |
|
1.4599 |
2.4275 |
2.8191 |
1.0008 |
0.9992 |
2.1464 |
2.0715 |
3.3757 |
2.7089 |
2.3318 |
| C2 |
1.4599 |
|
1.5238 |
2.4099 |
2.0457 |
2.0507 |
1.0936 |
1.0872 |
2.1582 |
2.1529 |
2.4436 |
| C3 |
2.4275 |
1.5238 |
|
1.3947 |
2.7728 |
3.3006 |
2.1579 |
2.1357 |
1.0862 |
1.0944 |
1.9072 |
| O4 |
2.8191 |
2.4099 |
1.3947 |
| 3.3307 |
3.6395 |
3.3449 |
2.6524 |
2.0074 |
2.0544 |
0.9456 |
| H5 |
1.0008 |
2.0457 |
2.7728 |
3.3307 |
| 1.6124 |
2.3830 |
2.9078 |
3.7491 |
2.6486 |
2.8610 |
| H6 |
0.9992 |
2.0507 |
3.3006 |
3.6395 |
1.6124 |
| 2.5466 |
2.2946 |
4.1498 |
3.6728 |
3.1026 |
| H7 |
2.1464 |
1.0936 |
2.1579 |
3.3449 |
2.3830 |
2.5466 |
| 1.7607 |
2.4827 |
2.4885 |
3.4749 |
| H8 |
2.0715 |
1.0872 |
2.1357 |
2.6524 |
2.9078 |
2.2946 |
1.7607 |
| 2.4705 |
3.0417 |
2.7262 |
| H9 |
3.3757 |
2.1582 |
1.0862 |
2.0074 |
3.7491 |
4.1498 |
2.4827 |
2.4705 |
| 1.7582 |
2.7769 |
| H10 |
2.7089 |
2.1529 |
1.0944 |
2.0544 |
2.6486 |
3.6728 |
2.4885 |
3.0417 |
1.7582 |
| 2.3988 |
| H11 |
2.3318 |
2.4436 |
1.9072 |
0.9456 |
2.8610 |
3.1026 |
3.4749 |
2.7262 |
2.7769 |
2.3988 |
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Maximum atom distance is 4.1498Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
108.875 |
|
C2 |
C3 |
O4 |
111.253 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H7 |
113.621 |
|
N1 |
C2 |
H8 |
107.943 |
|
C2 |
N1 |
H5 |
111.102 |
|
C2 |
N1 |
H6 |
111.629 |
|
C2 |
C3 |
H9 |
110.444 |
|
C2 |
C3 |
H10 |
109.541 |
|
C3 |
C2 |
H7 |
109.978 |
|
C3 |
C2 |
H8 |
108.613 |
|
C3 |
O4 |
H11 |
107.613 |
|
O4 |
C3 |
H9 |
107.370 |
|
O4 |
C3 |
H10 |
110.672 |
|
H5 |
N1 |
H6 |
107.455 |
|
H7 |
C2 |
H8 |
107.679 |
|
H9 |
C3 |
H10 |
107.473 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.