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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/CEP-121G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-1.3578 |
-0.5706 |
0.1260 |
|
1.3758 |
-0.5209 |
0.1452 |
| C2 |
-0.6353 |
0.6613 |
-0.2805 |
|
0.6144 |
0.6811 |
-0.2797 |
| C3 |
0.7906 |
0.5670 |
0.2744 |
|
-0.8131 |
0.5409 |
0.2611 |
| O4 |
1.4096 |
-0.6453 |
-0.1704 |
|
-1.3840 |
-0.6965 |
-0.1793 |
| H5 |
-1.6767 |
-0.4772 |
1.0915 |
|
1.6808 |
-0.4080 |
1.1131 |
| H6 |
-2.1913 |
-0.6978 |
-0.4470 |
|
2.2193 |
-0.6232 |
-0.4180 |
| H7 |
-1.1161 |
1.5936 |
0.0548 |
|
1.0583 |
1.6327 |
0.0522 |
| H8 |
-0.5818 |
0.6690 |
-1.3742 |
|
0.5724 |
0.6775 |
-1.3740 |
| H9 |
1.4063 |
1.3963 |
-0.0876 |
|
-1.4539 |
1.3447 |
-0.1146 |
| H10 |
0.7633 |
0.6102 |
1.3767 |
|
-0.7992 |
0.5944 |
1.3632 |
| H11 |
0.6922 |
-1.3074 |
-0.0964 |
|
-0.6444 |
-1.3319 |
-0.0919 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| N1 |
|
1.4849 |
2.4355 |
2.7843 |
1.0211 |
1.0194 |
2.1788 |
2.0951 |
3.3993 |
2.7309 |
2.1898 |
| C2 |
1.4849 |
|
1.5329 |
2.4292 |
2.0648 |
2.0727 |
1.1012 |
1.0951 |
2.1784 |
2.1691 |
2.3816 |
| C3 |
2.4355 |
1.5329 |
|
1.4321 |
2.8010 |
3.3184 |
2.1766 |
2.1475 |
1.0945 |
1.1035 |
1.9132 |
| O4 |
2.7843 |
2.4292 |
1.4321 |
| 3.3386 |
3.6119 |
3.3828 |
2.6726 |
2.0434 |
2.0947 |
0.9790 |
| H5 |
1.0211 |
2.0648 |
2.8010 |
3.3386 |
| 1.6373 |
2.3827 |
2.9313 |
3.7955 |
2.6865 |
2.7771 |
| H6 |
1.0194 |
2.0727 |
3.3184 |
3.6119 |
1.6373 |
| 2.5803 |
2.3061 |
4.1782 |
3.7104 |
2.9681 |
| H7 |
2.1788 |
1.1012 |
2.1766 |
3.3828 |
2.3827 |
2.5803 |
| 1.7840 |
2.5342 |
2.4994 |
3.4218 |
| H8 |
2.0951 |
1.0951 |
2.1475 |
2.6726 |
2.9313 |
2.3061 |
1.7840 |
| 2.4773 |
3.0628 |
2.6762 |
| H9 |
3.3993 |
2.1784 |
1.0945 |
2.0434 |
3.7955 |
4.1782 |
2.5342 |
2.4773 |
| 1.7820 |
2.7964 |
| H10 |
2.7309 |
2.1691 |
1.1035 |
2.0947 |
2.6865 |
3.7104 |
2.4994 |
3.0628 |
1.7820 |
| 2.4191 |
| H11 |
2.1898 |
2.3816 |
1.9132 |
0.9790 |
2.7771 |
2.9681 |
3.4218 |
2.6762 |
2.7964 |
2.4191 |
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Maximum atom distance is 4.1782Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
107.606 |
|
C2 |
C3 |
O4 |
109.984 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H7 |
113.985 |
|
N1 |
C2 |
H8 |
107.635 |
|
C2 |
N1 |
H5 |
109.566 |
|
C2 |
N1 |
H6 |
110.333 |
|
C2 |
C3 |
H9 |
110.911 |
|
C2 |
C3 |
H10 |
109.647 |
|
C3 |
C2 |
H7 |
110.369 |
|
C3 |
C2 |
H8 |
108.455 |
|
C3 |
O4 |
H11 |
103.426 |
|
O4 |
C3 |
H9 |
107.189 |
|
O4 |
C3 |
H10 |
110.738 |
|
H5 |
N1 |
H6 |
106.716 |
|
H7 |
C2 |
H8 |
108.631 |
|
H9 |
C3 |
H10 |
108.336 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.