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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 CH3CHF2 (Ethane, 1,1-difluoro-)
1A' CS
1910171554
InChI=1S/C2H4F2/c1-2(3)4/h2H,1H3 INChIKey=NPNPZTNLOVBDOC-UHFFFAOYSA-N
TPSSh/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3261 |
0.1627 |
0.0000 |
|
0.1906 |
0.2645 |
0.1627 |
| C2 |
-0.9092 |
1.0334 |
0.0000 |
|
-0.5315 |
-0.7377 |
1.0334 |
| H3 |
1.2660 |
0.7284 |
0.0000 |
|
0.7401 |
1.0272 |
0.7284 |
| F4 |
0.3261 |
-0.6464 |
1.0985 |
|
1.0819 |
-0.3777 |
-0.6464 |
| F5 |
0.3261 |
-0.6464 |
-1.0985 |
|
-0.7007 |
0.9067 |
-0.6464 |
| H6 |
-1.7974 |
0.3967 |
0.0000 |
|
-1.0508 |
-1.4583 |
0.3967 |
| H7 |
-0.9194 |
1.6670 |
0.8903 |
|
0.1849 |
-1.2664 |
1.6670 |
| H8 |
-0.9194 |
1.6670 |
-0.8903 |
|
-1.2598 |
-0.2254 |
1.6670 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
F4 |
F5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5113 |
1.0971 |
1.3644 |
1.3644 |
2.1363 |
2.1463 |
2.1463 |
| C2 |
1.5113 |
| 2.1965 |
2.3568 |
2.3568 |
1.0928 |
1.0928 |
1.0928 |
| H3 |
1.0971 |
2.1965 |
| 1.9951 |
1.9951 |
3.0813 |
2.5396 |
2.5396 |
| F4 |
1.3644 |
2.3568 |
1.9951 |
| 2.1971 |
2.6085 |
2.6356 |
3.2952 |
| F5 |
1.3644 |
2.3568 |
1.9951 |
2.1971 |
| 2.6085 |
3.2952 |
2.6356 |
| H6 |
2.1363 |
1.0928 |
3.0813 |
2.6085 |
2.6085 |
| 1.7825 |
1.7825 |
| H7 |
2.1463 |
1.0928 |
2.5396 |
2.6356 |
3.2952 |
1.7825 |
| 1.7807 |
| H8 |
2.1463 |
1.0928 |
2.5396 |
3.2952 |
2.6356 |
1.7825 |
1.7807 |
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Maximum atom distance is 3.2952Å
between atoms F4 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
F4 |
109.977 |
|
C2 |
C1 |
F5 |
109.977 |
|
F4 |
C1 |
F5 |
107.254 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
109.191 |
|
C1 |
C2 |
H7 |
109.974 |
|
C1 |
C2 |
H8 |
109.974 |
|
C2 |
C1 |
H3 |
113.783 |
|
H3 |
C1 |
F4 |
107.806 |
|
H3 |
C1 |
F5 |
107.806 |
|
H6 |
C2 |
H7 |
109.283 |
|
H6 |
C2 |
H8 |
109.283 |
|
H7 |
C2 |
H8 |
109.118 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.