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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
HF/6-31G(2df,p)
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-1.3852 |
-0.5550 |
0.1173 |
|
-1.3732 |
-0.5854 |
0.1103 |
| C2 |
-0.6346 |
0.6298 |
-0.2787 |
|
-0.6461 |
0.6121 |
-0.2913 |
| C3 |
0.7778 |
0.5393 |
0.2786 |
|
0.7625 |
0.5600 |
0.2800 |
| O4 |
1.4334 |
-0.6035 |
-0.1726 |
|
1.4484 |
-0.5721 |
-0.1528 |
| H5 |
-1.6529 |
-0.5028 |
1.0794 |
|
-1.6512 |
-0.5294 |
1.0693 |
| H6 |
-2.2219 |
-0.6513 |
-0.4187 |
|
-2.2023 |
-0.7066 |
-0.4324 |
| H7 |
-1.0950 |
1.5659 |
0.0423 |
|
-1.1309 |
1.5406 |
0.0153 |
| H8 |
-0.5790 |
0.6457 |
-1.3626 |
|
-0.5806 |
0.6179 |
-1.3748 |
| H9 |
1.3587 |
1.3985 |
-0.0398 |
|
1.3266 |
1.4289 |
-0.0421 |
| H10 |
0.7382 |
0.5600 |
1.3705 |
|
0.7121 |
0.5912 |
1.3712 |
| H11 |
0.8216 |
-1.3185 |
-0.1104 |
|
0.8526 |
-1.3003 |
-0.0887 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| N1 |
|
1.4573 |
2.4294 |
2.8339 |
1.0001 |
0.9984 |
2.1419 |
2.0692 |
3.3719 |
2.7060 |
2.3462 |
| C2 |
1.4573 |
|
1.5210 |
2.4101 |
2.0406 |
2.0446 |
1.0915 |
1.0855 |
2.1497 |
2.1469 |
2.4381 |
| C3 |
2.4294 |
1.5210 |
|
1.3926 |
2.7633 |
3.3018 |
2.1487 |
2.1320 |
1.0849 |
1.0928 |
1.8986 |
| O4 |
2.8339 |
2.4101 |
1.3926 |
| 3.3321 |
3.6639 |
3.3384 |
2.6507 |
2.0077 |
2.0538 |
0.9431 |
| H5 |
1.0001 |
2.0406 |
2.7633 |
3.3321 |
| 1.6094 |
2.3804 |
2.9045 |
3.7333 |
2.6329 |
2.8643 |
| H6 |
0.9984 |
2.0446 |
3.3018 |
3.6639 |
1.6094 |
| 2.5295 |
2.2962 |
4.1432 |
3.6648 |
3.1310 |
| H7 |
2.1419 |
1.0915 |
2.1487 |
3.3384 |
2.3804 |
2.5295 |
| 1.7569 |
2.4608 |
2.4772 |
3.4664 |
| H8 |
2.0692 |
1.0855 |
2.1320 |
2.6507 |
2.9045 |
2.2962 |
1.7569 |
| 2.4640 |
3.0352 |
2.7180 |
| H9 |
3.3719 |
2.1497 |
1.0849 |
2.0077 |
3.7333 |
4.1432 |
2.4608 |
2.4640 |
| 1.7541 |
2.7704 |
| H10 |
2.7060 |
2.1469 |
1.0928 |
2.0538 |
2.6329 |
3.6648 |
2.4772 |
3.0352 |
1.7541 |
| 2.3934 |
| H11 |
2.3462 |
2.4381 |
1.8986 |
0.9431 |
2.8643 |
3.1310 |
3.4664 |
2.7180 |
2.7704 |
2.3934 |
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Maximum atom distance is 4.1432Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
109.293 |
|
C2 |
C3 |
O4 |
111.548 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H7 |
113.581 |
|
N1 |
C2 |
H8 |
108.035 |
|
C2 |
N1 |
H5 |
110.910 |
|
C2 |
N1 |
H6 |
111.361 |
|
C2 |
C3 |
H9 |
110.039 |
|
C2 |
C3 |
H10 |
109.351 |
|
C3 |
C2 |
H7 |
109.573 |
|
C3 |
C2 |
H8 |
108.612 |
|
C3 |
O4 |
H11 |
107.177 |
|
O4 |
C3 |
H9 |
107.618 |
|
O4 |
C3 |
H10 |
110.870 |
|
H5 |
N1 |
H6 |
107.291 |
|
H7 |
C2 |
H8 |
107.618 |
|
H9 |
C3 |
H10 |
107.311 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.