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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
B3LYP/CEP-121G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5655 |
0.0000 |
|
0.0513 |
-0.5632 |
0.0000 |
| C2 |
1.1393 |
-0.4518 |
0.0000 |
|
-1.1756 |
0.3466 |
0.0000 |
| F3 |
-1.2408 |
-0.1085 |
0.0000 |
|
1.2258 |
0.2206 |
0.0000 |
| H4 |
0.0235 |
1.2017 |
0.8949 |
|
0.0856 |
-1.1989 |
0.8949 |
| H5 |
0.0235 |
1.2017 |
-0.8949 |
|
0.0856 |
-1.1989 |
-0.8949 |
| H6 |
2.1064 |
0.0697 |
0.0000 |
|
-2.0914 |
-0.2605 |
0.0000 |
| H7 |
1.0888 |
-1.0895 |
0.8902 |
|
-1.1832 |
0.9863 |
0.8902 |
| H8 |
1.0888 |
-1.0895 |
-0.8902 |
|
-1.1832 |
0.9863 |
-0.8902 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5274 |
1.4120 |
1.0982 |
1.0982 |
2.1640 |
2.1719 |
2.1719 |
| C2 |
1.5274 |
| 2.4047 |
2.1863 |
2.1863 |
1.0988 |
1.0963 |
1.0963 |
| F3 |
1.4120 |
2.4047 |
| 2.0287 |
2.0287 |
3.3519 |
2.6799 |
2.6799 |
| H4 |
1.0982 |
2.1863 |
2.0287 |
| 1.7898 |
2.5339 |
2.5268 |
3.0938 |
| H5 |
1.0982 |
2.1863 |
2.0287 |
1.7898 |
| 2.5339 |
3.0938 |
2.5268 |
| H6 |
2.1640 |
1.0988 |
3.3519 |
2.5339 |
2.5339 |
| 1.7810 |
1.7810 |
| H7 |
2.1719 |
1.0963 |
2.6799 |
2.5268 |
3.0938 |
1.7810 |
| 1.7805 |
| H8 |
2.1719 |
1.0963 |
2.6799 |
3.0938 |
2.5268 |
1.7810 |
1.7805 |
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Maximum atom distance is 3.3519Å
between atoms F3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
F3 |
109.729 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
109.903 |
|
C1 |
C2 |
H7 |
110.677 |
|
C1 |
C2 |
H8 |
110.677 |
|
C2 |
C1 |
H4 |
111.709 |
|
C2 |
C1 |
H5 |
111.709 |
|
F3 |
C1 |
H4 |
107.175 |
|
F3 |
C1 |
H5 |
107.175 |
|
H4 |
C1 |
H5 |
109.142 |
|
H6 |
C2 |
H7 |
108.461 |
|
H6 |
C2 |
H8 |
108.461 |
|
H7 |
C2 |
H8 |
108.597 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.