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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
mPW1PW91/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5679 |
0.0000 |
|
0.0881 |
-0.5611 |
0.0000 |
| C2 |
1.1347 |
-0.4420 |
0.0000 |
|
-1.1895 |
0.2607 |
0.0000 |
| F3 |
-1.2401 |
-0.1205 |
0.0000 |
|
1.2064 |
0.3114 |
0.0000 |
| H4 |
0.0545 |
1.2063 |
0.8883 |
|
0.1333 |
-1.2001 |
0.8883 |
| H5 |
0.0545 |
1.2063 |
-0.8883 |
|
0.1333 |
-1.2001 |
-0.8883 |
| H6 |
2.1002 |
0.0715 |
0.0000 |
|
-2.0637 |
-0.3964 |
0.0000 |
| H7 |
1.0718 |
-1.0777 |
0.8869 |
|
-1.2260 |
0.8984 |
0.8869 |
| H8 |
1.0718 |
-1.0777 |
-0.8869 |
|
-1.2260 |
0.8984 |
-0.8869 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5191 |
1.4184 |
1.0952 |
1.0952 |
2.1581 |
2.1549 |
2.1549 |
| C2 |
1.5191 |
| 2.3965 |
2.1617 |
2.1617 |
1.0936 |
1.0930 |
1.0930 |
| F3 |
1.4184 |
2.3965 |
| 2.0555 |
2.0555 |
3.3459 |
2.6548 |
2.6548 |
| H4 |
1.0952 |
2.1617 |
2.0555 |
| 1.7765 |
2.5024 |
2.5003 |
3.0664 |
| H5 |
1.0952 |
2.1617 |
2.0555 |
1.7765 |
| 2.5024 |
3.0664 |
2.5003 |
| H6 |
2.1581 |
1.0936 |
3.3459 |
2.5024 |
2.5024 |
| 1.7791 |
1.7791 |
| H7 |
2.1549 |
1.0930 |
2.6548 |
2.5003 |
3.0664 |
1.7791 |
| 1.7739 |
| H8 |
2.1549 |
1.0930 |
2.6548 |
3.0664 |
2.5003 |
1.7791 |
1.7739 |
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Maximum atom distance is 3.3459Å
between atoms F3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
F3 |
109.293 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
110.320 |
|
C1 |
C2 |
H7 |
110.101 |
|
C1 |
C2 |
H8 |
110.101 |
|
C2 |
C1 |
H4 |
110.509 |
|
C2 |
C1 |
H5 |
110.509 |
|
F3 |
C1 |
H4 |
109.048 |
|
F3 |
C1 |
H5 |
109.048 |
|
H4 |
C1 |
H5 |
108.401 |
|
H6 |
C2 |
H7 |
108.899 |
|
H6 |
C2 |
H8 |
108.899 |
|
H7 |
C2 |
H8 |
108.477 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.