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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)
1910171554
QCISD/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-1.3577 |
-0.5673 |
0.1221 |
|
-1.3426 |
-0.6036 |
0.1145 |
| C2 |
-0.6331 |
0.6515 |
-0.2792 |
|
-0.6481 |
0.6312 |
-0.2914 |
| C3 |
0.7841 |
0.5575 |
0.2756 |
|
0.7656 |
0.5815 |
0.2778 |
| O4 |
1.4117 |
-0.6327 |
-0.1724 |
|
1.4303 |
-0.5948 |
-0.1530 |
| H5 |
-1.6597 |
-0.4839 |
1.0939 |
|
-1.6562 |
-0.5197 |
1.0826 |
| H6 |
-2.2056 |
-0.6775 |
-0.4325 |
|
-2.1817 |
-0.7424 |
-0.4470 |
| H7 |
-1.1139 |
1.5901 |
0.0460 |
|
-1.1579 |
1.5590 |
0.0205 |
| H8 |
-0.5774 |
0.6628 |
-1.3747 |
|
-0.5821 |
0.6340 |
-1.3863 |
| H9 |
1.3943 |
1.4008 |
-0.0698 |
|
1.3556 |
1.4382 |
-0.0697 |
| H10 |
0.7506 |
0.5993 |
1.3802 |
|
0.7202 |
0.6325 |
1.3815 |
| H11 |
0.7158 |
-1.3135 |
-0.0969 |
|
0.7528 |
-1.2939 |
-0.0777 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| N1 |
|
1.4737 |
2.4240 |
2.7858 |
1.0210 |
1.0192 |
2.1725 |
2.0886 |
3.3887 |
2.7181 |
2.2145 |
| C2 |
1.4737 |
|
1.5248 |
2.4170 |
2.0564 |
2.0646 |
1.1036 |
1.0969 |
2.1715 |
2.1612 |
2.3904 |
| C3 |
2.4240 |
1.5248 |
|
1.4181 |
2.7795 |
3.3113 |
2.1729 |
2.1420 |
1.0968 |
1.1059 |
1.9089 |
| O4 |
2.7858 |
2.4170 |
1.4181 |
| 3.3255 |
3.6269 |
3.3716 |
2.6609 |
2.0361 |
2.0893 |
0.9764 |
| H5 |
1.0210 |
2.0564 |
2.7795 |
3.3255 |
| 1.6326 |
2.3869 |
2.9292 |
3.7726 |
2.6579 |
2.7837 |
| H6 |
1.0192 |
2.0646 |
3.3113 |
3.6269 |
1.6326 |
| 2.5618 |
2.3098 |
4.1725 |
3.6952 |
3.0086 |
| H7 |
2.1725 |
1.1036 |
2.1729 |
3.3716 |
2.3869 |
2.5618 |
| 1.7794 |
2.5180 |
2.4976 |
3.4350 |
| H8 |
2.0886 |
1.0969 |
2.1420 |
2.6609 |
2.9292 |
2.3098 |
1.7794 |
| 2.4769 |
3.0589 |
2.6853 |
| H9 |
3.3887 |
2.1715 |
1.0968 |
2.0361 |
3.7726 |
4.1725 |
2.5180 |
2.4769 |
| 1.7774 |
2.7979 |
| H10 |
2.7181 |
2.1612 |
1.1059 |
2.0893 |
2.6579 |
3.6952 |
2.4976 |
3.0589 |
1.7774 |
| 2.4169 |
| H11 |
2.2145 |
2.3904 |
1.9089 |
0.9764 |
2.7837 |
3.0086 |
3.4350 |
2.6853 |
2.7979 |
2.4169 |
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Maximum atom distance is 4.1725Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
107.870 |
|
C2 |
C3 |
O4 |
110.375 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H7 |
114.135 |
|
N1 |
C2 |
H8 |
107.786 |
|
C2 |
N1 |
H5 |
109.700 |
|
C2 |
N1 |
H6 |
110.508 |
|
C2 |
C3 |
H9 |
110.799 |
|
C2 |
C3 |
H10 |
109.449 |
|
C3 |
C2 |
H7 |
110.499 |
|
C3 |
C2 |
H8 |
108.473 |
|
C3 |
O4 |
H11 |
104.199 |
|
O4 |
C3 |
H9 |
107.433 |
|
O4 |
C3 |
H10 |
111.141 |
|
H5 |
N1 |
H6 |
106.302 |
|
H7 |
C2 |
H8 |
107.919 |
|
H9 |
C3 |
H10 |
107.597 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.