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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=
HF/CEP-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.6856 |
0.5728 |
0.2865 |
|
0.6979 |
0.5477 |
0.3054 |
| C2 |
-0.7297 |
0.5503 |
-0.2818 |
|
-0.7026 |
0.5762 |
-0.2985 |
| O3 |
1.4627 |
-0.4992 |
-0.1964 |
|
1.4487 |
-0.5501 |
-0.1609 |
| F4 |
-1.3649 |
-0.6007 |
0.1579 |
|
-1.3887 |
-0.5526 |
0.1217 |
| H5 |
1.1812 |
1.4898 |
-0.0297 |
|
1.2332 |
1.4473 |
0.0045 |
| H6 |
0.6401 |
0.5643 |
1.3786 |
|
0.6244 |
0.5386 |
1.3960 |
| H7 |
-1.3120 |
1.4027 |
0.0663 |
|
-1.2631 |
1.4479 |
0.0373 |
| H8 |
-0.7193 |
0.5201 |
-1.3691 |
|
-0.6657 |
0.5479 |
-1.3852 |
| H9 |
1.0573 |
-1.3155 |
0.0757 |
|
1.0081 |
-1.3521 |
0.0985 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
F4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5253 |
1.4094 |
2.3661 |
1.0893 |
1.0931 |
2.1743 |
2.1720 |
1.9360 |
| C2 |
1.5253 |
| 2.4322 |
1.3862 |
2.1443 |
2.1526 |
1.0894 |
1.0877 |
2.6081 |
| O3 |
1.4094 |
2.4322 |
| 2.8515 |
2.0158 |
2.0709 |
3.3742 |
2.6787 |
0.9511 |
| F4 |
2.3661 |
1.3862 |
2.8515 |
| 3.2997 |
2.6206 |
2.0061 |
2.0011 |
2.5268 |
| H5 |
1.0893 |
2.1443 |
2.0158 |
3.2997 |
| 1.7700 |
2.4965 |
2.5192 |
2.8100 |
| H6 |
1.0931 |
2.1526 |
2.0709 |
2.6206 |
1.7700 |
| 2.4971 |
3.0659 |
2.3249 |
| H7 |
2.1743 |
1.0894 |
3.3742 |
2.0061 |
2.4965 |
2.4971 |
| 1.7862 |
3.6058 |
| H8 |
2.1720 |
1.0877 |
2.6787 |
2.0011 |
2.5192 |
3.0659 |
1.7862 |
| 2.9348 |
| H9 |
1.9360 |
2.6081 |
0.9511 |
2.5268 |
2.8100 |
2.3249 |
3.6058 |
2.9348 |
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Maximum atom distance is 3.6058Å
between atoms H7 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F4 |
108.619 |
|
C2 |
C1 |
O3 |
111.883 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
111.426 |
|
C1 |
C2 |
H8 |
111.342 |
|
C1 |
O3 |
H9 |
108.647 |
|
C2 |
C1 |
H5 |
109.054 |
|
C2 |
C1 |
H6 |
109.480 |
|
O3 |
C1 |
H5 |
106.859 |
|
O3 |
C1 |
H6 |
111.061 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.