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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
B3PW91/6-311G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-1.3414 |
-0.5589 |
0.1205 |
|
-1.3239 |
-0.6007 |
0.1126 |
| C2 |
-0.6297 |
0.6638 |
-0.2626 |
|
-0.6481 |
0.6409 |
-0.2746 |
| C3 |
0.7978 |
0.5566 |
0.2594 |
|
0.7770 |
0.5842 |
0.2620 |
| O4 |
1.3793 |
-0.6501 |
-0.1671 |
|
1.4011 |
-0.6069 |
-0.1479 |
| H5 |
-1.6470 |
-0.5098 |
1.0863 |
|
-1.6405 |
-0.5530 |
1.0749 |
| H6 |
-2.1657 |
-0.7005 |
-0.4493 |
|
-2.1376 |
-0.7737 |
-0.4637 |
| H7 |
-1.1054 |
1.5923 |
0.0885 |
|
-1.1568 |
1.5567 |
0.0636 |
| H8 |
-0.5972 |
0.6983 |
-1.3559 |
|
-0.6058 |
0.6669 |
-1.3678 |
| H9 |
1.4113 |
1.3805 |
-0.1166 |
|
1.3674 |
1.4241 |
-0.1154 |
| H10 |
0.7912 |
0.6277 |
1.3618 |
|
0.7572 |
0.6646 |
1.3636 |
| H11 |
0.6590 |
-1.2969 |
-0.1024 |
|
0.7012 |
-1.2759 |
-0.0844 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| N1 |
|
1.4657 |
2.4166 |
2.7374 |
1.0142 |
1.0120 |
2.1643 |
2.0770 |
3.3756 |
2.7380 |
2.1438 |
| C2 |
1.4657 |
|
1.5238 |
2.4025 |
2.0570 |
2.0629 |
1.1008 |
1.0943 |
2.1681 |
2.1585 |
2.3518 |
| C3 |
2.4166 |
1.5238 |
|
1.4058 |
2.7925 |
3.2962 |
2.1736 |
2.1390 |
1.0938 |
1.1047 |
1.8936 |
| O4 |
2.7374 |
2.4025 |
1.4058 |
| 3.2786 |
3.5566 |
3.3568 |
2.6717 |
2.0315 |
2.0776 |
0.9703 |
| H5 |
1.0142 |
2.0570 |
2.7925 |
3.2786 |
| 1.6320 |
2.3890 |
2.9198 |
3.7912 |
2.7045 |
2.7111 |
| H6 |
1.0120 |
2.0629 |
3.2962 |
3.5566 |
1.6320 |
| 2.5827 |
2.2888 |
4.1517 |
3.7131 |
2.9078 |
| H7 |
2.1643 |
1.1008 |
2.1736 |
3.3568 |
2.3890 |
2.5827 |
| 1.7731 |
2.5340 |
2.4797 |
3.3908 |
| H8 |
2.0770 |
1.0943 |
2.1390 |
2.6717 |
2.9198 |
2.2888 |
1.7731 |
| 2.4567 |
3.0526 |
2.6702 |
| H9 |
3.3756 |
2.1681 |
1.0938 |
2.0315 |
3.7912 |
4.1517 |
2.5340 |
2.4567 |
| 1.7711 |
2.7811 |
| H10 |
2.7380 |
2.1585 |
1.1047 |
2.0776 |
2.7045 |
3.7131 |
2.4797 |
3.0526 |
1.7711 |
| 2.4219 |
| H11 |
2.1438 |
2.3518 |
1.8936 |
0.9703 |
2.7111 |
2.9078 |
3.3908 |
2.6702 |
2.7811 |
2.4219 |
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Maximum atom distance is 4.1517Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
107.861 |
|
C2 |
C3 |
O4 |
110.122 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H7 |
114.233 |
|
N1 |
C2 |
H8 |
107.568 |
|
C2 |
N1 |
H5 |
110.781 |
|
C2 |
N1 |
H6 |
111.414 |
|
C2 |
C3 |
H9 |
110.776 |
|
C2 |
C3 |
H10 |
109.370 |
|
C3 |
C2 |
H7 |
110.791 |
|
C3 |
C2 |
H8 |
108.458 |
|
C3 |
O4 |
H11 |
104.176 |
|
O4 |
C3 |
H9 |
108.079 |
|
O4 |
C3 |
H10 |
111.129 |
|
H5 |
N1 |
H6 |
107.305 |
|
H7 |
C2 |
H8 |
107.754 |
|
H9 |
C3 |
H10 |
107.328 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.