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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
B3LYPultrafine/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3239 |
0.1648 |
0.0000 |
|
0.1892 |
0.2629 |
0.1648 |
| C2 |
-0.9034 |
1.0382 |
0.0000 |
|
-0.5277 |
-0.7333 |
1.0382 |
| H3 |
1.2747 |
0.7263 |
0.0000 |
|
0.7445 |
1.0346 |
0.7263 |
| F4 |
0.3239 |
-0.6500 |
1.1043 |
|
1.0855 |
-0.3821 |
-0.6500 |
| F5 |
0.3239 |
-0.6500 |
-1.1043 |
|
-0.7071 |
0.9079 |
-0.6500 |
| H6 |
-1.8018 |
0.4026 |
0.0000 |
|
-1.0524 |
-1.4625 |
0.4026 |
| H7 |
-0.9134 |
1.6766 |
0.8958 |
|
0.1936 |
-1.2646 |
1.6766 |
| H8 |
-0.9134 |
1.6766 |
-0.8958 |
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-1.2606 |
-0.2181 |
1.6766 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
F4 |
F5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5064 |
1.1042 |
1.3724 |
1.3724 |
2.1389 |
2.1492 |
2.1492 |
| C2 |
1.5064 |
| 2.2003 |
2.3613 |
2.3613 |
1.1005 |
1.1001 |
1.1001 |
| H3 |
1.1042 |
2.2003 |
| 2.0044 |
2.0044 |
3.0934 |
2.5481 |
2.5481 |
| F4 |
1.3724 |
2.3613 |
2.0044 |
| 2.2085 |
2.6165 |
2.6434 |
3.3082 |
| F5 |
1.3724 |
2.3613 |
2.0044 |
2.2085 |
| 2.6165 |
3.3082 |
2.6434 |
| H6 |
2.1389 |
1.1005 |
3.0934 |
2.6165 |
2.6165 |
| 1.7930 |
1.7930 |
| H7 |
2.1492 |
1.1001 |
2.5481 |
2.6434 |
3.3082 |
1.7930 |
| 1.7917 |
| H8 |
2.1492 |
1.1001 |
2.5481 |
3.3082 |
2.6434 |
1.7930 |
1.7917 |
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Maximum atom distance is 3.3082Å
between atoms F4 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
F4 |
110.137 |
|
C2 |
C1 |
F5 |
110.137 |
|
F4 |
C1 |
F5 |
107.153 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
109.278 |
|
C1 |
C2 |
H7 |
110.113 |
|
C1 |
C2 |
H8 |
110.113 |
|
C2 |
C1 |
H3 |
113.995 |
|
H3 |
C1 |
F4 |
107.574 |
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H3 |
C1 |
F5 |
107.574 |
|
H6 |
C2 |
H7 |
109.133 |
|
H6 |
C2 |
H8 |
109.133 |
|
H7 |
C2 |
H8 |
109.048 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.