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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/CEP-121G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-1.4028 |
-0.5393 |
0.1329 |
|
1.4135 |
-0.5047 |
0.1537 |
| C2 |
-0.6396 |
0.6518 |
-0.2836 |
|
0.6271 |
0.6631 |
-0.2853 |
| C3 |
0.7855 |
0.5701 |
0.2758 |
|
-0.8013 |
0.5549 |
0.2608 |
| O4 |
1.4361 |
-0.6323 |
-0.1659 |
|
-1.4192 |
-0.6677 |
-0.1724 |
| H5 |
-1.7181 |
-0.5329 |
1.0818 |
|
1.7187 |
-0.4793 |
1.1055 |
| H6 |
-2.1211 |
-0.8305 |
-0.4960 |
|
2.1449 |
-0.7866 |
-0.4642 |
| H7 |
-1.1062 |
1.5865 |
0.0309 |
|
1.0686 |
1.6122 |
0.0223 |
| H8 |
-0.5900 |
0.6543 |
-1.3670 |
|
0.5887 |
0.6513 |
-1.3690 |
| H9 |
1.3882 |
1.3960 |
-0.0789 |
|
-1.4194 |
1.3621 |
-0.1103 |
| H10 |
0.7643 |
0.6025 |
1.3647 |
|
-0.7922 |
0.6011 |
1.3493 |
| H11 |
0.8384 |
-1.3736 |
-0.0921 |
|
-0.8052 |
-1.3938 |
-0.0835 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| N1 |
|
1.4747 |
2.4576 |
2.8560 |
0.9999 |
0.9982 |
2.1488 |
2.0821 |
3.4029 |
2.7418 |
2.4020 |
| C2 |
1.4747 |
|
1.5331 |
2.4436 |
2.1050 |
2.1065 |
1.0910 |
1.0845 |
2.1697 |
2.1657 |
2.5146 |
| C3 |
2.4576 |
1.5331 |
|
1.4367 |
2.8520 |
3.3175 |
2.1613 |
2.1443 |
1.0822 |
1.0895 |
1.9789 |
| O4 |
2.8560 |
2.4436 |
1.4367 |
| 3.3934 |
3.5780 |
3.3801 |
2.6839 |
2.0307 |
2.0781 |
0.9550 |
| H5 |
0.9999 |
2.1050 |
2.8520 |
3.3934 |
| 1.6554 |
2.4435 |
2.9459 |
3.8362 |
2.7444 |
2.9361 |
| H6 |
0.9982 |
2.1065 |
3.3175 |
3.5780 |
1.6554 |
| 2.6739 |
2.3039 |
4.1769 |
3.7204 |
3.0359 |
| H7 |
2.1488 |
1.0910 |
2.1613 |
3.3801 |
2.4435 |
2.6739 |
| 1.7577 |
2.5040 |
2.4992 |
3.5438 |
| H8 |
2.0821 |
1.0845 |
2.1443 |
2.6839 |
2.9459 |
2.3039 |
1.7577 |
| 2.4744 |
3.0494 |
2.7889 |
| H9 |
3.4029 |
2.1697 |
1.0822 |
2.0307 |
3.8362 |
4.1769 |
2.5040 |
2.4744 |
| 1.7615 |
2.8236 |
| H10 |
2.7418 |
2.1657 |
1.0895 |
2.0781 |
2.7444 |
3.7204 |
2.4992 |
3.0494 |
1.7615 |
| 2.4562 |
| H11 |
2.4020 |
2.5146 |
1.9789 |
0.9550 |
2.9361 |
3.0359 |
3.5438 |
2.7889 |
2.8236 |
2.4562 |
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Maximum atom distance is 4.1769Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
109.567 |
|
C2 |
C3 |
O4 |
110.690 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H7 |
112.906 |
|
N1 |
C2 |
H8 |
107.922 |
|
C2 |
N1 |
H5 |
115.216 |
|
C2 |
N1 |
H6 |
115.472 |
|
C2 |
C3 |
H9 |
110.940 |
|
C2 |
C3 |
H10 |
110.187 |
|
C3 |
C2 |
H7 |
109.754 |
|
C3 |
C2 |
H8 |
108.795 |
|
C3 |
O4 |
H11 |
110.027 |
|
O4 |
C3 |
H9 |
106.601 |
|
O4 |
C3 |
H10 |
109.933 |
|
H5 |
N1 |
H6 |
111.890 |
|
H7 |
C2 |
H8 |
107.789 |
|
H9 |
C3 |
H10 |
108.403 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.