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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
B3LYP/CEP-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-1.3756 |
-0.5758 |
0.1210 |
|
-1.3604 |
-0.6121 |
0.1137 |
| C2 |
-0.6443 |
0.6606 |
-0.2767 |
|
-0.6595 |
0.6401 |
-0.2890 |
| C3 |
0.7973 |
0.5635 |
0.2745 |
|
0.7789 |
0.5877 |
0.2765 |
| O4 |
1.4287 |
-0.6404 |
-0.1727 |
|
1.4473 |
-0.6025 |
-0.1532 |
| H5 |
-1.6692 |
-0.5016 |
1.1006 |
|
-1.6653 |
-0.5368 |
1.0898 |
| H6 |
-2.2304 |
-0.6750 |
-0.4336 |
|
-2.2069 |
-0.7400 |
-0.4477 |
| H7 |
-1.1248 |
1.6011 |
0.0671 |
|
-1.1688 |
1.5702 |
0.0412 |
| H8 |
-0.5989 |
0.6820 |
-1.3794 |
|
-0.6041 |
0.6523 |
-1.3915 |
| H9 |
1.4054 |
1.4110 |
-0.0863 |
|
1.3671 |
1.4481 |
-0.0868 |
| H10 |
0.7748 |
0.6093 |
1.3864 |
|
0.7446 |
0.6433 |
1.3876 |
| H11 |
0.7247 |
-1.3182 |
-0.1068 |
|
0.7614 |
-1.2988 |
-0.0873 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| N1 |
|
1.4905 |
2.4582 |
2.8204 |
1.0254 |
1.0237 |
2.1919 |
2.1062 |
3.4240 |
2.7622 |
2.2393 |
| C2 |
1.4905 |
|
1.5465 |
2.4496 |
2.0732 |
2.0795 |
1.1106 |
1.1039 |
2.1910 |
2.1869 |
2.4122 |
| C3 |
2.4582 |
1.5465 |
|
1.4311 |
2.8108 |
3.3470 |
2.1941 |
2.1677 |
1.1037 |
1.1130 |
1.9213 |
| O4 |
2.8204 |
2.4496 |
1.4311 |
| 3.3523 |
3.6685 |
3.4062 |
2.7048 |
2.0533 |
2.1024 |
0.9795 |
| H5 |
1.0254 |
2.0732 |
2.8108 |
3.3523 |
| 1.6427 |
2.4053 |
2.9490 |
3.8105 |
2.6999 |
2.8028 |
| H6 |
1.0237 |
2.0795 |
3.3470 |
3.6685 |
1.6427 |
| 2.5795 |
2.3233 |
4.2061 |
3.7407 |
3.0419 |
| H7 |
2.1919 |
1.1106 |
2.1941 |
3.4062 |
2.4053 |
2.5795 |
| 1.7927 |
2.5420 |
2.5165 |
3.4602 |
| H8 |
2.1062 |
1.1039 |
2.1677 |
2.7048 |
2.9490 |
2.3233 |
1.7927 |
| 2.4942 |
3.0890 |
2.7152 |
| H9 |
3.4240 |
2.1910 |
1.1037 |
2.0533 |
3.8105 |
4.2061 |
2.5420 |
2.4942 |
| 1.7914 |
2.8129 |
| H10 |
2.7622 |
2.1869 |
1.1130 |
2.1024 |
2.6999 |
3.7407 |
2.5165 |
3.0890 |
1.7914 |
| 2.4387 |
| H11 |
2.2393 |
2.4122 |
1.9213 |
0.9795 |
2.8028 |
3.0419 |
3.4602 |
2.7152 |
2.8129 |
2.4387 |
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Maximum atom distance is 4.2061Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
108.070 |
|
C2 |
C3 |
O4 |
110.655 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H7 |
114.052 |
|
N1 |
C2 |
H8 |
107.623 |
|
C2 |
N1 |
H5 |
109.597 |
|
C2 |
N1 |
H6 |
110.219 |
|
C2 |
C3 |
H9 |
110.417 |
|
C2 |
C3 |
H10 |
109.550 |
|
C3 |
C2 |
H7 |
110.252 |
|
C3 |
C2 |
H8 |
108.598 |
|
C3 |
O4 |
H11 |
104.124 |
|
O4 |
C3 |
H9 |
107.499 |
|
O4 |
C3 |
H10 |
110.838 |
|
H5 |
N1 |
H6 |
106.581 |
|
H7 |
C2 |
H8 |
108.098 |
|
H9 |
C3 |
H10 |
107.824 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.