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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
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 |
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Maximum atom distance is 4.1504Å
between atoms H6 and H9.
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.