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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
CCD/6-31G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-1.3834 |
-0.5537 |
0.1329 |
|
-1.3656 |
-0.5982 |
0.1233 |
| C2 |
-0.6423 |
0.6672 |
-0.2810 |
|
-0.6611 |
0.6434 |
-0.2928 |
| C3 |
0.7927 |
0.5833 |
0.2740 |
|
0.7701 |
0.6114 |
0.2774 |
| O4 |
1.4254 |
-0.6561 |
-0.1679 |
|
1.4480 |
-0.6097 |
-0.1481 |
| H5 |
-1.6986 |
-0.5335 |
1.1015 |
|
-1.6914 |
-0.5811 |
1.0883 |
| H6 |
-2.1421 |
-0.8137 |
-0.4917 |
|
-2.1088 |
-0.8880 |
-0.5070 |
| H7 |
-1.1234 |
1.6139 |
0.0367 |
|
-1.1765 |
1.5760 |
0.0124 |
| H8 |
-0.5912 |
0.6681 |
-1.3815 |
|
-0.5985 |
0.6376 |
-1.3927 |
| H9 |
1.4155 |
1.4062 |
-0.1045 |
|
1.3692 |
1.4515 |
-0.1013 |
| H10 |
0.7747 |
0.6386 |
1.3800 |
|
0.7387 |
0.6745 |
1.3827 |
| H11 |
0.7432 |
-1.3587 |
-0.0862 |
|
0.7886 |
-1.3339 |
-0.0678 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| N1 |
|
1.4870 |
2.4593 |
2.8268 |
1.0187 |
1.0166 |
2.1853 |
2.1009 |
3.4251 |
2.7630 |
2.2844 |
| C2 |
1.4870 |
|
1.5410 |
2.4576 |
2.1139 |
2.1182 |
1.1084 |
1.1016 |
2.1936 |
2.1835 |
2.4621 |
| C3 |
2.4593 |
1.5410 |
|
1.4600 |
2.8528 |
3.3394 |
2.1886 |
2.1594 |
1.0992 |
1.1075 |
1.9757 |
| O4 |
2.8268 |
2.4576 |
1.4600 |
| 3.3743 |
3.5857 |
3.4192 |
2.7006 |
2.0633 |
2.1203 |
0.9827 |
| H5 |
1.0187 |
2.1139 |
2.8528 |
3.3743 |
| 1.6773 |
2.4650 |
2.9724 |
3.8619 |
2.7511 |
2.8379 |
| H6 |
1.0166 |
2.1182 |
3.3394 |
3.5857 |
1.6773 |
| 2.6852 |
2.3222 |
4.2112 |
3.7577 |
2.9642 |
| H7 |
2.1853 |
1.1084 |
2.1886 |
3.4192 |
2.4650 |
2.6852 |
| 1.7858 |
2.5512 |
2.5216 |
3.5122 |
| H8 |
2.1009 |
1.1016 |
2.1594 |
2.7006 |
2.9724 |
2.3222 |
1.7858 |
| 2.4904 |
3.0810 |
2.7507 |
| H9 |
3.4251 |
2.1936 |
1.0992 |
2.0633 |
3.8619 |
4.2112 |
2.5512 |
2.4904 |
| 1.7899 |
2.8455 |
| H10 |
2.7630 |
2.1835 |
1.1075 |
2.1203 |
2.7511 |
3.7577 |
2.5216 |
3.0810 |
1.7899 |
| 2.4779 |
| H11 |
2.2844 |
2.4621 |
1.9757 |
0.9827 |
2.8379 |
2.9642 |
3.5122 |
2.7507 |
2.8455 |
2.4779 |
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Maximum atom distance is 4.2112Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
108.610 |
|
C2 |
C3 |
O4 |
109.925 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H7 |
113.903 |
|
N1 |
C2 |
H8 |
107.569 |
|
C2 |
N1 |
H5 |
113.739 |
|
C2 |
N1 |
H6 |
114.260 |
|
C2 |
C3 |
H9 |
111.271 |
|
C2 |
C3 |
H10 |
109.987 |
|
C3 |
C2 |
H7 |
110.329 |
|
C3 |
C2 |
H8 |
108.459 |
|
C3 |
O4 |
H11 |
106.313 |
|
O4 |
C3 |
H9 |
106.604 |
|
O4 |
C3 |
H10 |
110.592 |
|
H5 |
N1 |
H6 |
110.999 |
|
H7 |
C2 |
H8 |
107.808 |
|
H9 |
C3 |
H10 |
108.406 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.