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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for HOCH2CH2NH2 (monoethanolamine)
1A' CS
1910171554
InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2 INChIKey=HZAXFHJVJLSVMW-UHFFFAOYSA-N
B97D3/daug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| N1 |
-1.2670 |
1.4189 |
0.0000 |
| C2 |
0.0462 |
0.7682 |
0.0000 |
| C3 |
0.0000 |
-0.7601 |
0.0000 |
| O4 |
1.3464 |
-1.2545 |
0.0000 |
| H5 |
-1.8055 |
1.1387 |
0.8156 |
| H6 |
-1.8055 |
1.1387 |
-0.8156 |
| H7 |
0.6045 |
1.1078 |
-0.8794 |
| H8 |
0.6045 |
1.1078 |
0.8794 |
| H9 |
-0.5474 |
-1.1101 |
-0.8909 |
| H10 |
-0.5474 |
-1.1101 |
0.8909 |
| H11 |
1.3179 |
-2.2184 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| N1 |
|
1.4656 |
2.5206 |
3.7386 |
1.0167 |
1.0167 |
2.0911 |
2.0911 |
2.7763 |
2.7763 |
4.4622 |
| C2 |
1.4656 |
|
1.5290 |
2.4045 |
2.0570 |
2.0570 |
1.0956 |
1.0956 |
2.1620 |
2.1620 |
3.2460 |
| C3 |
2.5206 |
1.5290 |
|
1.4343 |
2.7441 |
2.7441 |
2.1512 |
2.1512 |
1.1027 |
1.1027 |
1.9655 |
| O4 |
3.7386 |
2.4045 |
1.4343 |
| 4.0406 |
4.0406 |
2.6275 |
2.6275 |
2.0978 |
2.0978 |
0.9643 |
| H5 |
1.0167 |
2.0570 |
2.7441 |
4.0406 |
| 1.6311 |
2.9466 |
2.4111 |
3.0906 |
2.5779 |
4.6573 |
| H6 |
1.0167 |
2.0570 |
2.7441 |
4.0406 |
1.6311 |
| 2.4111 |
2.9466 |
2.5779 |
3.0906 |
4.6573 |
| H7 |
2.0911 |
1.0956 |
2.1512 |
2.6275 |
2.9466 |
2.4111 |
| 1.7589 |
2.4992 |
3.0627 |
3.5136 |
| H8 |
2.0911 |
1.0956 |
2.1512 |
2.6275 |
2.4111 |
2.9466 |
1.7589 |
| 3.0627 |
2.4992 |
3.5136 |
| H9 |
2.7763 |
2.1620 |
1.1027 |
2.0978 |
3.0906 |
2.5779 |
2.4992 |
3.0627 |
| 1.7819 |
2.3454 |
| H10 |
2.7763 |
2.1620 |
1.1027 |
2.0978 |
2.5779 |
3.0906 |
3.0627 |
2.4992 |
1.7819 |
| 2.3454 |
| H11 |
4.4622 |
3.2460 |
1.9655 |
0.9643 |
4.6573 |
4.6573 |
3.5136 |
3.5136 |
2.3454 |
2.3454 |
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Maximum atom distance is 4.6573Å
between atoms H5 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
114.627 |
|
C2 |
C3 |
O4 |
108.431 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H7 |
108.600 |
|
N1 |
C2 |
H8 |
108.600 |
|
C2 |
N1 |
H5 |
110.621 |
|
C2 |
N1 |
H6 |
110.621 |
|
C2 |
C3 |
H9 |
109.411 |
|
C2 |
C3 |
H10 |
109.411 |
|
C3 |
C2 |
H7 |
108.977 |
|
C3 |
C2 |
H8 |
108.977 |
|
C3 |
O4 |
H11 |
108.470 |
|
O4 |
C3 |
H9 |
110.889 |
|
O4 |
C3 |
H10 |
110.889 |
|
H5 |
N1 |
H6 |
106.674 |
|
H7 |
C2 |
H8 |
106.775 |
|
H9 |
C3 |
H10 |
107.791 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.