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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/Def2TZVPP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3229 |
0.1683 |
0.0000 |
|
0.1881 |
0.2624 |
0.1683 |
| C2 |
-0.9025 |
1.0402 |
0.0000 |
|
-0.5257 |
-0.7336 |
1.0402 |
| H3 |
1.2701 |
0.7125 |
0.0000 |
|
0.7398 |
1.0324 |
0.7125 |
| F4 |
0.3229 |
-0.6513 |
1.1027 |
|
1.0844 |
-0.3799 |
-0.6513 |
| F5 |
0.3229 |
-0.6513 |
-1.1027 |
|
-0.7082 |
0.9048 |
-0.6513 |
| H6 |
-1.7945 |
0.4133 |
0.0000 |
|
-1.0453 |
-1.4586 |
0.4133 |
| H7 |
-0.9049 |
1.6729 |
0.8882 |
|
0.1949 |
-1.2529 |
1.6729 |
| H8 |
-0.9049 |
1.6729 |
-0.8882 |
|
-1.2491 |
-0.2182 |
1.6729 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
F4 |
F5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5039 |
1.0924 |
1.3739 |
1.3739 |
2.1315 |
2.1355 |
2.1355 |
| C2 |
1.5039 |
| 2.1972 |
2.3619 |
2.3619 |
1.0902 |
1.0905 |
1.0905 |
| H3 |
1.0924 |
2.1972 |
| 1.9932 |
1.9932 |
3.0792 |
2.5381 |
2.5381 |
| F4 |
1.3739 |
2.3619 |
1.9932 |
| 2.2054 |
2.6139 |
2.6372 |
3.2974 |
| F5 |
1.3739 |
2.3619 |
1.9932 |
2.2054 |
| 2.6139 |
3.2974 |
2.6372 |
| H6 |
2.1315 |
1.0902 |
3.0792 |
2.6139 |
2.6139 |
| 1.7795 |
1.7795 |
| H7 |
2.1355 |
1.0905 |
2.5381 |
2.6372 |
3.2974 |
1.7795 |
| 1.7765 |
| H8 |
2.1355 |
1.0905 |
2.5381 |
3.2974 |
2.6372 |
1.7795 |
1.7765 |
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Maximum atom distance is 3.2974Å
between atoms F4 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
F4 |
110.233 |
|
C2 |
C1 |
F5 |
110.233 |
|
F4 |
C1 |
F5 |
106.759 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
109.466 |
|
C1 |
C2 |
H7 |
109.764 |
|
C1 |
C2 |
H8 |
109.764 |
|
C2 |
C1 |
H3 |
114.689 |
|
H3 |
C1 |
F4 |
107.286 |
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H3 |
C1 |
F5 |
107.286 |
|
H6 |
C2 |
H7 |
109.376 |
|
H6 |
C2 |
H8 |
109.376 |
|
H7 |
C2 |
H8 |
109.080 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.