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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 CH2FCH2OH (2-fluoroethanol)
1A C1
1910171554
InChI=1S/C2H5FO/c3-1-2-4/h4H,1-2H2 INChIKey=
BLYP/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6967 |
0.5933 |
0.2780 |
|
-0.6818 |
0.6150 |
0.2674 |
| C2 |
-0.7252 |
0.5806 |
-0.2779 |
|
0.7521 |
0.5570 |
-0.2535 |
| O3 |
1.4447 |
-0.5375 |
-0.1863 |
|
-1.4578 |
-0.4834 |
-0.2277 |
| F4 |
-1.3458 |
-0.6177 |
0.1601 |
|
1.3185 |
-0.6671 |
0.1862 |
| H5 |
1.2305 |
1.4941 |
-0.0690 |
|
-1.1745 |
1.5379 |
-0.0825 |
| H6 |
0.6519 |
0.6277 |
1.3875 |
|
-0.6636 |
0.6364 |
1.3779 |
| H7 |
-1.3212 |
1.4371 |
0.0865 |
|
1.3689 |
1.3878 |
0.1350 |
| H8 |
-0.7183 |
0.5724 |
-1.3819 |
|
0.7725 |
0.5604 |
-1.3573 |
| H9 |
0.8825 |
-1.3152 |
0.0257 |
|
-0.9291 |
-1.2829 |
-0.0106 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
F4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5268 |
1.4331 |
2.3774 |
1.1031 |
1.1109 |
2.1955 |
2.1813 |
1.9340 |
| C2 |
1.5268 |
| 2.4428 |
1.4187 |
2.1686 |
2.1616 |
1.1053 |
1.1040 |
2.5041 |
| O3 |
1.4331 |
2.4428 |
| 2.8131 |
2.0462 |
2.1125 |
3.4093 |
2.7092 |
0.9828 |
| F4 |
2.3774 |
1.4187 |
2.8131 |
| 3.3390 |
2.6548 |
2.0562 |
2.0464 |
2.3387 |
| H5 |
1.1031 |
2.1686 |
2.0462 |
3.3390 |
| 1.7907 |
2.5571 |
2.5241 |
2.8323 |
| H6 |
1.1109 |
2.1616 |
2.1125 |
2.6548 |
1.7907 |
| 2.4982 |
3.0903 |
2.3837 |
| H7 |
2.1955 |
1.1053 |
3.4093 |
2.0562 |
2.5571 |
2.4982 |
| 1.8076 |
3.5263 |
| H8 |
2.1813 |
1.1040 |
2.7092 |
2.0464 |
2.5241 |
3.0903 |
1.8076 |
| 2.8472 |
| H9 |
1.9340 |
2.5041 |
0.9828 |
2.3387 |
2.8323 |
2.3837 |
3.5263 |
2.8472 |
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Maximum atom distance is 3.5263Å
between atoms H7 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F4 |
107.576 |
|
C2 |
C1 |
O3 |
111.196 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
112.064 |
|
C1 |
C2 |
H8 |
111.002 |
|
C1 |
O3 |
H9 |
104.823 |
|
C2 |
C1 |
H5 |
110.057 |
|
C2 |
C1 |
H6 |
109.053 |
|
O3 |
C1 |
H5 |
106.845 |
|
O3 |
C1 |
H6 |
111.655 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.