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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
B3PW91/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5534 |
0.0000 |
|
0.0831 |
-0.5471 |
0.0000 |
| C2 |
1.1230 |
-0.4509 |
0.0000 |
|
-1.1779 |
0.2772 |
0.0000 |
| F3 |
-1.2262 |
-0.0992 |
0.0000 |
|
1.1974 |
0.2822 |
0.0000 |
| H4 |
0.0317 |
1.1912 |
0.8876 |
|
0.1475 |
-1.1825 |
0.8876 |
| H5 |
0.0317 |
1.1912 |
-0.8876 |
|
0.1475 |
-1.1825 |
-0.8876 |
| H6 |
2.0852 |
0.0661 |
0.0000 |
|
-2.0516 |
-0.3783 |
0.0000 |
| H7 |
1.0746 |
-1.0854 |
0.8856 |
|
-1.2254 |
0.9118 |
0.8856 |
| H8 |
1.0746 |
-1.0854 |
-0.8856 |
|
-1.2254 |
0.9118 |
-0.8856 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5065 |
1.3890 |
1.0935 |
1.0935 |
2.1414 |
2.1505 |
2.1505 |
| C2 |
1.5065 |
| 2.3754 |
2.1622 |
2.1622 |
1.0922 |
1.0906 |
1.0906 |
| F3 |
1.3890 |
2.3754 |
| 2.0088 |
2.0088 |
3.3155 |
2.6553 |
2.6553 |
| H4 |
1.0935 |
2.1622 |
2.0088 |
| 1.7752 |
2.5041 |
2.5041 |
3.0684 |
| H5 |
1.0935 |
2.1622 |
2.0088 |
1.7752 |
| 2.5041 |
3.0684 |
2.5041 |
| H6 |
2.1414 |
1.0922 |
3.3155 |
2.5041 |
2.5041 |
| 1.7696 |
1.7696 |
| H7 |
2.1505 |
1.0906 |
2.6553 |
2.5041 |
3.0684 |
1.7696 |
| 1.7713 |
| H8 |
2.1505 |
1.0906 |
2.6553 |
3.0684 |
2.5041 |
1.7696 |
1.7713 |
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Maximum atom distance is 3.3155Å
between atoms F3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
F3 |
110.173 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
109.949 |
|
C1 |
C2 |
H7 |
110.781 |
|
C1 |
C2 |
H8 |
110.781 |
|
C2 |
C1 |
H4 |
111.544 |
|
C2 |
C1 |
H5 |
111.544 |
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F3 |
C1 |
H4 |
107.436 |
|
F3 |
C1 |
H5 |
107.436 |
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H4 |
C1 |
H5 |
108.531 |
|
H6 |
C2 |
H7 |
108.327 |
|
H6 |
C2 |
H8 |
108.327 |
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H7 |
C2 |
H8 |
108.601 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.