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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
MP2=FULL/STO-3G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-1.3452 |
-0.6242 |
0.1040 |
|
1.3627 |
-0.5810 |
0.1245 |
| C2 |
-0.6670 |
0.6852 |
-0.2641 |
|
0.6481 |
0.7024 |
-0.2660 |
| C3 |
0.8101 |
0.5827 |
0.2631 |
|
-0.8303 |
0.5605 |
0.2482 |
| O4 |
1.4318 |
-0.6596 |
-0.1760 |
|
-1.4089 |
-0.7057 |
-0.1817 |
| H5 |
-1.6210 |
-0.5156 |
1.1193 |
|
1.6249 |
-0.4519 |
1.1410 |
| H6 |
-2.2826 |
-0.6047 |
-0.3833 |
|
2.3038 |
-0.5382 |
-0.3540 |
| H7 |
-1.1720 |
1.5861 |
0.1483 |
|
1.1209 |
1.6232 |
0.1402 |
| H8 |
-0.6634 |
0.7642 |
-1.3690 |
|
0.6531 |
0.7681 |
-1.3718 |
| H9 |
1.4161 |
1.4311 |
-0.1217 |
|
-1.4583 |
1.3850 |
-0.1527 |
| H10 |
0.7924 |
0.6620 |
1.3780 |
|
-0.8261 |
0.6534 |
1.3622 |
| H11 |
0.6340 |
-1.2845 |
-0.0858 |
|
-0.5932 |
-1.3045 |
-0.0762 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| N1 |
|
1.5199 |
2.4754 |
2.7913 |
1.0577 |
1.0567 |
2.2175 |
2.1360 |
3.4496 |
2.8012 |
2.0951 |
| C2 |
1.5199 |
|
1.5717 |
2.4942 |
2.0654 |
2.0708 |
1.1120 |
1.1078 |
2.2171 |
2.1969 |
2.3673 |
| C3 |
2.4754 |
1.5717 |
|
1.4569 |
2.8018 |
3.3753 |
2.2245 |
2.2063 |
1.1113 |
1.1179 |
1.9077 |
| O4 |
2.7913 |
2.4942 |
1.4569 |
| 3.3194 |
3.7205 |
3.4536 |
2.8000 |
2.0915 |
2.1378 |
1.0174 |
| H5 |
1.0577 |
2.0654 |
2.8018 |
3.3194 |
| 1.6442 |
2.3583 |
2.9575 |
3.8150 |
2.6978 |
2.6700 |
| H6 |
1.0567 |
2.0708 |
3.3753 |
3.7205 |
1.6442 |
| 2.5131 |
2.3382 |
4.2300 |
3.7632 |
3.0095 |
| H7 |
2.2175 |
1.1120 |
2.2245 |
3.4536 |
2.3583 |
2.5131 |
| 1.7990 |
2.6067 |
2.4949 |
3.3995 |
| H8 |
2.1360 |
1.1078 |
2.2063 |
2.8000 |
2.9575 |
2.3382 |
1.7990 |
| 2.5149 |
3.1106 |
2.7436 |
| H9 |
3.4496 |
2.2171 |
1.1113 |
2.0915 |
3.8150 |
4.2300 |
2.6067 |
2.5149 |
| 1.7971 |
2.8263 |
| H10 |
2.8012 |
2.1969 |
1.1179 |
2.1378 |
2.6978 |
3.7632 |
2.4949 |
3.1106 |
1.7971 |
| 2.4406 |
| H11 |
2.0951 |
2.3673 |
1.9077 |
1.0174 |
2.6700 |
3.0095 |
3.3995 |
2.7436 |
2.8263 |
2.4406 |
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Maximum atom distance is 4.2300Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
106.379 |
|
C2 |
C3 |
O4 |
110.827 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H7 |
113.922 |
|
N1 |
C2 |
H8 |
107.725 |
|
C2 |
N1 |
H5 |
105.093 |
|
C2 |
N1 |
H6 |
105.560 |
|
C2 |
C3 |
H9 |
110.277 |
|
C2 |
C3 |
H10 |
108.358 |
|
C3 |
C2 |
H7 |
110.808 |
|
C3 |
C2 |
H8 |
109.641 |
|
C3 |
O4 |
H11 |
99.349 |
|
O4 |
C3 |
H9 |
108.299 |
|
O4 |
C3 |
H10 |
111.578 |
|
H5 |
N1 |
H6 |
102.093 |
|
H7 |
C2 |
H8 |
108.275 |
|
H9 |
C3 |
H10 |
107.449 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.