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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
G3
This model chemistry uses a geometry from
MP2=FULL/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-1.3432 |
-0.5649 |
0.1220 |
|
-1.3302 |
-0.5961 |
0.1149 |
| C2 |
-0.6304 |
0.6562 |
-0.2761 |
|
-0.6434 |
0.6379 |
-0.2888 |
| C3 |
0.7844 |
0.5588 |
0.2721 |
|
0.7679 |
0.5804 |
0.2739 |
| O4 |
1.3956 |
-0.6395 |
-0.1712 |
|
1.4123 |
-0.6070 |
-0.1513 |
| H5 |
-1.6386 |
-0.4926 |
1.0944 |
|
-1.6368 |
-0.5213 |
1.0837 |
| H6 |
-2.1886 |
-0.6866 |
-0.4304 |
|
-2.1670 |
-0.7439 |
-0.4442 |
| H7 |
-1.1113 |
1.5895 |
0.0533 |
|
-1.1499 |
1.5624 |
0.0264 |
| H8 |
-0.5775 |
0.6700 |
-1.3681 |
|
-0.5801 |
0.6420 |
-1.3804 |
| H9 |
1.3975 |
1.3927 |
-0.0805 |
|
1.3641 |
1.4254 |
-0.0814 |
| H10 |
0.7542 |
0.6080 |
1.3734 |
|
0.7257 |
0.6399 |
1.3742 |
| H11 |
0.6775 |
-1.3007 |
-0.1025 |
|
0.7098 |
-1.2848 |
-0.0827 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| N1 |
|
1.4688 |
2.4107 |
2.7554 |
1.0188 |
1.0172 |
2.1679 |
2.0812 |
3.3741 |
2.7094 |
2.1621 |
| C2 |
1.4688 |
|
1.5204 |
2.4071 |
2.0529 |
2.0628 |
1.1004 |
1.0934 |
2.1664 |
2.1541 |
2.3601 |
| C3 |
2.4107 |
1.5204 |
|
1.4163 |
2.7663 |
3.2990 |
2.1688 |
2.1348 |
1.0935 |
1.1028 |
1.8998 |
| O4 |
2.7554 |
2.4071 |
1.4163 |
| 3.2908 |
3.5939 |
3.3620 |
2.6533 |
2.0342 |
2.0865 |
0.9786 |
| H5 |
1.0188 |
2.0529 |
2.7663 |
3.2908 |
| 1.6325 |
2.3868 |
2.9226 |
3.7620 |
2.6485 |
2.7294 |
| H6 |
1.0172 |
2.0628 |
3.2990 |
3.5939 |
1.6325 |
| 2.5642 |
2.3055 |
4.1601 |
3.6865 |
2.9494 |
| H7 |
2.1679 |
1.1004 |
2.1688 |
3.3620 |
2.3868 |
2.5642 |
| 1.7751 |
2.5201 |
2.4871 |
3.4025 |
| H8 |
2.0812 |
1.0934 |
2.1348 |
2.6533 |
2.9226 |
2.3055 |
1.7751 |
| 2.4659 |
3.0485 |
2.6571 |
| H9 |
3.3741 |
2.1664 |
1.0935 |
2.0342 |
3.7620 |
4.1601 |
2.5201 |
2.4659 |
| 1.7730 |
2.7881 |
| H10 |
2.7094 |
2.1541 |
1.1028 |
2.0865 |
2.6485 |
3.6865 |
2.4871 |
3.0485 |
1.7730 |
| 2.4140 |
| H11 |
2.1621 |
2.3601 |
1.8998 |
0.9786 |
2.7294 |
2.9494 |
3.4025 |
2.6571 |
2.7881 |
2.4140 |
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Maximum atom distance is 4.1601Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
108.922 |
|
C2 |
C3 |
O4 |
111.191 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H7 |
113.582 |
|
N1 |
C2 |
H8 |
107.955 |
|
C2 |
N1 |
H5 |
110.957 |
|
C2 |
N1 |
H6 |
111.478 |
|
C2 |
C3 |
H9 |
110.333 |
|
C2 |
C3 |
H10 |
109.522 |
|
C3 |
C2 |
H7 |
109.945 |
|
C3 |
C2 |
H8 |
108.615 |
|
C3 |
O4 |
H11 |
106.984 |
|
O4 |
C3 |
H9 |
107.486 |
|
O4 |
C3 |
H10 |
110.778 |
|
H5 |
N1 |
H6 |
107.152 |
|
H7 |
C2 |
H8 |
107.692 |
|
H9 |
C3 |
H10 |
107.445 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.