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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
MP2/Def2TZVPP
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.5514 |
0.0000 |
|
0.0763 |
-0.5461 |
0.0000 |
C2 |
1.1159 |
-0.4570 |
0.0000 |
|
-1.1684 |
0.2982 |
0.0000 |
F3 |
-1.2236 |
-0.0910 |
0.0000 |
|
1.1993 |
0.2593 |
0.0000 |
H4 |
0.0579 |
1.1869 |
0.8838 |
|
0.1069 |
-1.1835 |
0.8838 |
H5 |
0.0579 |
1.1869 |
-0.8838 |
|
0.1069 |
-1.1835 |
-0.8838 |
H6 |
2.0748 |
0.0585 |
0.0000 |
|
-2.0468 |
-0.3449 |
0.0000 |
H7 |
1.0633 |
-1.0899 |
0.8830 |
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-1.2038 |
0.9324 |
0.8830 |
H8 |
1.0633 |
-1.0899 |
-0.8830 |
|
-1.2038 |
0.9324 |
-0.8830 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
F3 |
H4 |
H5 |
H6 |
H7 |
H8 |
C1 |
|
1.5040 |
1.3820 |
1.0901 |
1.0901 |
2.1325 |
2.1457 |
2.1457 |
C2 |
1.5040 |
| 2.3680 |
2.1454 |
2.1454 |
1.0886 |
1.0877 |
1.0877 |
F3 |
1.3820 |
2.3680 |
| 2.0140 |
2.0140 |
3.3018 |
2.6472 |
2.6472 |
H4 |
1.0901 |
2.1454 |
2.0140 |
| 1.7675 |
2.4743 |
2.4889 |
3.0522 |
H5 |
1.0901 |
2.1454 |
2.0140 |
1.7675 |
| 2.4743 |
3.0522 |
2.4889 |
H6 |
2.1325 |
1.0886 |
3.3018 |
2.4743 |
2.4743 |
| 1.7668 |
1.7668 |
H7 |
2.1457 |
1.0877 |
2.6472 |
2.4889 |
3.0522 |
1.7668 |
| 1.7659 |
H8 |
2.1457 |
1.0877 |
2.6472 |
3.0522 |
2.4889 |
1.7668 |
1.7659 |
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Maximum atom distance is 3.3018Å
between atoms F3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
F3 |
110.202 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H6 |
109.638 |
|
C1 |
C2 |
H7 |
110.748 |
C1 |
C2 |
H8 |
110.748 |
|
C2 |
C1 |
H4 |
110.578 |
C2 |
C1 |
H5 |
110.578 |
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F3 |
C1 |
H4 |
108.540 |
F3 |
C1 |
H5 |
108.540 |
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H4 |
C1 |
H5 |
108.337 |
H6 |
C2 |
H7 |
108.552 |
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H6 |
C2 |
H8 |
108.552 |
H7 |
C2 |
H8 |
108.543 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.