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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
TPSSh/6-31G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-1.3345 |
-0.5668 |
0.1195 |
|
1.3603 |
-0.4967 |
0.1391 |
| C2 |
-0.6329 |
0.6723 |
-0.2628 |
|
0.6006 |
0.7009 |
-0.2640 |
| C3 |
0.8030 |
0.5617 |
0.2597 |
|
-0.8332 |
0.5227 |
0.2455 |
| O4 |
1.3758 |
-0.6591 |
-0.1685 |
|
-1.3387 |
-0.7301 |
-0.1749 |
| H5 |
-1.6325 |
-0.5149 |
1.0926 |
|
1.6451 |
-0.4194 |
1.1144 |
| H6 |
-2.1765 |
-0.6915 |
-0.4366 |
|
2.2134 |
-0.5843 |
-0.4072 |
| H7 |
-1.1119 |
1.5961 |
0.0984 |
|
1.0282 |
1.6517 |
0.0916 |
| H8 |
-0.6063 |
0.7095 |
-1.3564 |
|
0.5836 |
0.7251 |
-1.3582 |
| H9 |
1.4187 |
1.3812 |
-0.1249 |
|
-1.4858 |
1.3057 |
-0.1545 |
| H10 |
0.7972 |
0.6405 |
1.3628 |
|
-0.8430 |
0.6135 |
1.3476 |
| H11 |
0.6261 |
-1.2849 |
-0.1059 |
|
-0.5588 |
-1.3162 |
-0.0978 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| N1 |
|
1.4744 |
2.4211 |
2.7272 |
1.0190 |
1.0168 |
2.1744 |
2.0827 |
3.3815 |
2.7473 |
2.1002 |
| C2 |
1.4744 |
|
1.5320 |
2.4117 |
2.0605 |
2.0672 |
1.1015 |
1.0946 |
2.1750 |
2.1653 |
2.3325 |
| C3 |
2.4211 |
1.5320 |
|
1.4148 |
2.7900 |
3.3065 |
2.1824 |
2.1494 |
1.0949 |
1.1059 |
1.8907 |
| O4 |
2.7272 |
2.4117 |
1.4148 |
| 3.2652 |
3.5626 |
3.3684 |
2.6857 |
2.0412 |
2.0901 |
0.9786 |
| H5 |
1.0190 |
2.0605 |
2.7900 |
3.2652 |
| 1.6326 |
2.3908 |
2.9241 |
3.7931 |
2.7040 |
2.6703 |
| H6 |
1.0168 |
2.0672 |
3.3065 |
3.5626 |
1.6326 |
| 2.5793 |
2.2967 |
4.1616 |
3.7223 |
2.8838 |
| H7 |
2.1744 |
1.1015 |
2.1824 |
3.3684 |
2.3908 |
2.5793 |
| 1.7771 |
2.5495 |
2.4813 |
3.3708 |
| H8 |
2.0827 |
1.0946 |
2.1494 |
2.6857 |
2.9241 |
2.2967 |
1.7771 |
| 2.4634 |
3.0608 |
2.6572 |
| H9 |
3.3815 |
2.1750 |
1.0949 |
2.0412 |
3.7931 |
4.1616 |
2.5495 |
2.4634 |
| 1.7743 |
2.7815 |
| H10 |
2.7473 |
2.1653 |
1.1059 |
2.0901 |
2.7040 |
3.7223 |
2.4813 |
3.0608 |
1.7743 |
| 2.4277 |
| H11 |
2.1002 |
2.3325 |
1.8907 |
0.9786 |
2.6703 |
2.8838 |
3.3708 |
2.6572 |
2.7815 |
2.4277 |
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Maximum atom distance is 4.1616Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
107.269 |
|
C2 |
C3 |
O4 |
109.791 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H7 |
114.383 |
|
N1 |
C2 |
H8 |
107.409 |
|
C2 |
N1 |
H5 |
110.122 |
|
C2 |
N1 |
H6 |
110.817 |
|
C2 |
C3 |
H9 |
110.681 |
|
C2 |
C3 |
H10 |
109.279 |
|
C3 |
C2 |
H7 |
110.878 |
|
C3 |
C2 |
H8 |
108.690 |
|
C3 |
O4 |
H11 |
102.840 |
|
O4 |
C3 |
H9 |
108.168 |
|
O4 |
C3 |
H10 |
111.441 |
|
H5 |
N1 |
H6 |
106.641 |
|
H7 |
C2 |
H8 |
108.040 |
|
H9 |
C3 |
H10 |
107.458 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.