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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
mPW1PW91/aug-cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-1.3570 |
-0.5603 |
0.1179 |
|
-1.3411 |
-0.5988 |
0.1107 |
| C2 |
-0.6341 |
0.6514 |
-0.2682 |
|
-0.6503 |
0.6301 |
-0.2800 |
| C3 |
0.7869 |
0.5554 |
0.2648 |
|
0.7678 |
0.5806 |
0.2668 |
| O4 |
1.4062 |
-0.6356 |
-0.1663 |
|
1.4257 |
-0.5956 |
-0.1476 |
| H5 |
-1.6449 |
-0.5188 |
1.0907 |
|
-1.6392 |
-0.5569 |
1.0805 |
| H6 |
-2.1967 |
-0.6861 |
-0.4348 |
|
-2.1716 |
-0.7541 |
-0.4484 |
| H7 |
-1.1014 |
1.5875 |
0.0831 |
|
-1.1481 |
1.5552 |
0.0583 |
| H8 |
-0.5980 |
0.6848 |
-1.3648 |
|
-0.6050 |
0.6546 |
-1.3765 |
| H9 |
1.3899 |
1.3970 |
-0.0990 |
|
1.3494 |
1.4362 |
-0.0994 |
| H10 |
0.7722 |
0.6099 |
1.3699 |
|
0.7412 |
0.6446 |
1.3711 |
| H11 |
0.7117 |
-1.3082 |
-0.1192 |
|
0.7507 |
-1.2878 |
-0.1005 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| N1 |
|
1.4629 |
2.4213 |
2.7789 |
1.0153 |
1.0131 |
2.1632 |
2.0796 |
3.3799 |
2.7332 |
2.2125 |
| C2 |
1.4629 |
|
1.5206 |
2.4145 |
2.0586 |
2.0636 |
1.1036 |
1.0977 |
2.1636 |
2.1593 |
2.3819 |
| C3 |
2.4213 |
1.5206 |
|
1.4099 |
2.7838 |
3.3064 |
2.1596 |
2.1424 |
1.0974 |
1.1065 |
1.9042 |
| O4 |
2.7789 |
2.4145 |
1.4099 |
| 3.3020 |
3.6133 |
3.3605 |
2.6827 |
2.0338 |
2.0768 |
0.9680 |
| H5 |
1.0153 |
2.0586 |
2.7838 |
3.3020 |
| 1.6308 |
2.3973 |
2.9281 |
3.7809 |
2.6822 |
2.7641 |
| H6 |
1.0131 |
2.0636 |
3.3064 |
3.6133 |
1.6308 |
| 2.5762 |
2.3022 |
4.1612 |
3.7082 |
2.9909 |
| H7 |
2.1632 |
1.1036 |
2.1596 |
3.3605 |
2.3973 |
2.5762 |
| 1.7789 |
2.5052 |
2.4743 |
3.4224 |
| H8 |
2.0796 |
1.0977 |
2.1424 |
2.6827 |
2.9281 |
2.3022 |
1.7789 |
| 2.4619 |
3.0596 |
2.6905 |
| H9 |
3.3799 |
2.1636 |
1.0974 |
2.0338 |
3.7809 |
4.1612 |
2.5052 |
2.4619 |
| 1.7773 |
2.7890 |
| H10 |
2.7332 |
2.1593 |
1.1065 |
2.0768 |
2.6822 |
3.7082 |
2.4743 |
3.0596 |
1.7773 |
| 2.4290 |
| H11 |
2.2125 |
2.3819 |
1.9042 |
0.9680 |
2.7641 |
2.9909 |
3.4224 |
2.6905 |
2.7890 |
2.4290 |
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Maximum atom distance is 4.1612Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
108.479 |
|
C2 |
C3 |
O4 |
110.897 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H7 |
114.156 |
|
N1 |
C2 |
H8 |
107.764 |
|
C2 |
N1 |
H5 |
111.044 |
|
C2 |
N1 |
H6 |
111.620 |
|
C2 |
C3 |
H9 |
110.417 |
|
C2 |
C3 |
H10 |
109.546 |
|
C3 |
C2 |
H7 |
109.738 |
|
C3 |
C2 |
H8 |
108.747 |
|
C3 |
O4 |
H11 |
104.881 |
|
O4 |
C3 |
H9 |
107.760 |
|
O4 |
C3 |
H10 |
110.657 |
|
H5 |
N1 |
H6 |
107.026 |
|
H7 |
C2 |
H8 |
107.823 |
|
H9 |
C3 |
H10 |
107.493 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.