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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 C2H5F (fluoroethane)
1A' CS
1910171554
InChI=1S/C2H5F/c1-2-3/h2H2,1H3 INChIKey=UHCBBWUQDAVSMS-UHFFFAOYSA-N
HF/Def2TZVPP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5510 |
0.0000 |
|
0.0921 |
-0.5433 |
0.0000 |
| C2 |
1.1056 |
-0.4682 |
0.0000 |
|
-1.1683 |
0.2768 |
0.0000 |
| F3 |
-1.2111 |
-0.0777 |
0.0000 |
|
1.1810 |
0.2791 |
0.0000 |
| H4 |
0.0522 |
1.1802 |
0.8785 |
|
0.1459 |
-1.1723 |
0.8785 |
| H5 |
0.0522 |
1.1802 |
-0.8785 |
|
0.1459 |
-1.1723 |
-0.8785 |
| H6 |
2.0632 |
0.0382 |
0.0000 |
|
-2.0277 |
-0.3827 |
0.0000 |
| H7 |
1.0493 |
-1.0982 |
0.8785 |
|
-1.2182 |
0.9072 |
0.8785 |
| H8 |
1.0493 |
-1.0982 |
-0.8785 |
|
-1.2182 |
0.9072 |
-0.8785 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5037 |
1.3645 |
1.0818 |
1.0818 |
2.1259 |
2.1431 |
2.1431 |
| C2 |
1.5037 |
| 2.3493 |
2.1445 |
2.1445 |
1.0833 |
1.0825 |
1.0825 |
| F3 |
1.3645 |
2.3493 |
| 1.9874 |
1.9874 |
3.2763 |
2.6311 |
2.6311 |
| H4 |
1.0818 |
2.1445 |
1.9874 |
| 1.7571 |
2.4739 |
2.4870 |
3.0451 |
| H5 |
1.0818 |
2.1445 |
1.9874 |
1.7571 |
| 2.4739 |
3.0451 |
2.4870 |
| H6 |
2.1259 |
1.0833 |
3.2763 |
2.4739 |
2.4739 |
| 1.7581 |
1.7581 |
| H7 |
2.1431 |
1.0825 |
2.6311 |
2.4870 |
3.0451 |
1.7581 |
| 1.7571 |
| H8 |
2.1431 |
1.0825 |
2.6311 |
3.0451 |
2.4870 |
1.7581 |
1.7571 |
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Maximum atom distance is 3.2763Å
between atoms F3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
F3 |
109.890 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
109.452 |
|
C1 |
C2 |
H7 |
110.870 |
|
C1 |
C2 |
H8 |
110.870 |
|
C2 |
C1 |
H4 |
111.023 |
|
C2 |
C1 |
H5 |
111.023 |
|
F3 |
C1 |
H4 |
108.105 |
|
F3 |
C1 |
H5 |
108.105 |
|
H4 |
C1 |
H5 |
108.598 |
|
H6 |
C2 |
H7 |
108.542 |
|
H6 |
C2 |
H8 |
108.542 |
|
H7 |
C2 |
H8 |
108.500 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.