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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
M06-2X/6-311G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-1.3516 |
-0.5593 |
0.1217 |
|
-1.3356 |
-0.5978 |
0.1141 |
| C2 |
-0.6299 |
0.6550 |
-0.2748 |
|
-0.6462 |
0.6337 |
-0.2866 |
| C3 |
0.7883 |
0.5530 |
0.2713 |
|
0.7691 |
0.5784 |
0.2737 |
| O4 |
1.3965 |
-0.6359 |
-0.1707 |
|
1.4162 |
-0.5960 |
-0.1517 |
| H5 |
-1.6455 |
-0.4976 |
1.0907 |
|
-1.6407 |
-0.5363 |
1.0796 |
| H6 |
-2.1857 |
-0.6914 |
-0.4359 |
|
-2.1601 |
-0.7594 |
-0.4502 |
| H7 |
-1.1033 |
1.5879 |
0.0583 |
|
-1.1500 |
1.5551 |
0.0334 |
| H8 |
-0.5771 |
0.6699 |
-1.3659 |
|
-0.5832 |
0.6405 |
-1.3773 |
| H9 |
1.3950 |
1.3915 |
-0.0766 |
|
1.3542 |
1.4313 |
-0.0761 |
| H10 |
0.7562 |
0.5960 |
1.3714 |
|
0.7249 |
0.6302 |
1.3730 |
| H11 |
0.6991 |
-1.3016 |
-0.1083 |
|
0.7381 |
-1.2814 |
-0.0898 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| N1 |
|
1.4671 |
2.4163 |
2.7646 |
1.0144 |
1.0121 |
2.1624 |
2.0793 |
3.3747 |
2.7090 |
2.1930 |
| C2 |
1.4671 |
|
1.5232 |
2.4050 |
2.0553 |
2.0638 |
1.0978 |
1.0925 |
2.1638 |
2.1528 |
2.3712 |
| C3 |
2.4163 |
1.5232 |
|
1.4067 |
2.7746 |
3.3006 |
2.1667 |
2.1350 |
1.0919 |
1.1014 |
1.8952 |
| O4 |
2.7646 |
2.4050 |
1.4067 |
| 3.2961 |
3.5925 |
3.3536 |
2.6511 |
2.0296 |
2.0750 |
0.9661 |
| H5 |
1.0144 |
2.0553 |
2.7746 |
3.2961 |
| 1.6309 |
2.3894 |
2.9222 |
3.7651 |
2.6538 |
2.7534 |
| H6 |
1.0121 |
2.0638 |
3.3006 |
3.5925 |
1.6309 |
| 2.5712 |
2.3034 |
4.1581 |
3.6849 |
2.9668 |
| H7 |
2.1624 |
1.0978 |
2.1667 |
3.3536 |
2.3894 |
2.5712 |
| 1.7742 |
2.5097 |
2.4831 |
3.4097 |
| H8 |
2.0793 |
1.0925 |
2.1350 |
2.6511 |
2.9222 |
2.3034 |
1.7742 |
| 2.4642 |
3.0456 |
2.6640 |
| H9 |
3.3747 |
2.1638 |
1.0919 |
2.0296 |
3.7651 |
4.1581 |
2.5097 |
2.4642 |
| 1.7713 |
2.7818 |
| H10 |
2.7090 |
2.1528 |
1.1014 |
2.0750 |
2.6538 |
3.6849 |
2.4831 |
3.0456 |
1.7713 |
| 2.4070 |
| H11 |
2.1930 |
2.3712 |
1.8952 |
0.9661 |
2.7534 |
2.9668 |
3.4097 |
2.6640 |
2.7818 |
2.4070 |
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Maximum atom distance is 4.1581Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
107.796 |
|
C2 |
C3 |
O4 |
110.276 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H7 |
114.159 |
|
N1 |
C2 |
H8 |
107.755 |
|
C2 |
N1 |
H5 |
110.507 |
|
C2 |
N1 |
H6 |
111.379 |
|
C2 |
C3 |
H9 |
110.590 |
|
C2 |
C3 |
H10 |
109.164 |
|
C3 |
C2 |
H7 |
110.466 |
|
C3 |
C2 |
H8 |
108.295 |
|
C3 |
O4 |
H11 |
104.477 |
|
O4 |
C3 |
H9 |
107.981 |
|
O4 |
C3 |
H10 |
111.070 |
|
H5 |
N1 |
H6 |
107.180 |
|
H7 |
C2 |
H8 |
108.197 |
|
H9 |
C3 |
H10 |
107.726 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.