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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
B3LYP/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3215 |
0.1657 |
0.0000 |
|
0.1874 |
0.2613 |
0.1657 |
| C2 |
-0.8986 |
1.0439 |
0.0000 |
|
-0.5238 |
-0.7301 |
1.0439 |
| H3 |
1.2685 |
0.7101 |
0.0000 |
|
0.7394 |
1.0307 |
0.7101 |
| F4 |
0.3215 |
-0.6526 |
1.1044 |
|
1.0848 |
-0.3825 |
-0.6526 |
| F5 |
0.3215 |
-0.6526 |
-1.1044 |
|
-0.7099 |
0.9050 |
-0.6526 |
| H6 |
-1.7957 |
0.4244 |
0.0000 |
|
-1.0467 |
-1.4590 |
0.4244 |
| H7 |
-0.8992 |
1.6771 |
0.8875 |
|
0.1970 |
-1.2479 |
1.6771 |
| H8 |
-0.8992 |
1.6771 |
-0.8875 |
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-1.2452 |
-0.2133 |
1.6771 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
F4 |
F5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5033 |
1.0923 |
1.3745 |
1.3745 |
2.1330 |
2.1359 |
2.1359 |
| C2 |
1.5033 |
| 2.1926 |
2.3636 |
2.3636 |
1.0902 |
1.0902 |
1.0902 |
| H3 |
1.0923 |
2.1926 |
| 1.9934 |
1.9934 |
3.0775 |
2.5341 |
2.5341 |
| F4 |
1.3745 |
2.3636 |
1.9934 |
| 2.2088 |
2.6196 |
2.6391 |
3.2993 |
| F5 |
1.3745 |
2.3636 |
1.9934 |
2.2088 |
| 2.6196 |
3.2993 |
2.6391 |
| H6 |
2.1330 |
1.0902 |
3.0775 |
2.6196 |
2.6196 |
| 1.7778 |
1.7778 |
| H7 |
2.1359 |
1.0902 |
2.5341 |
2.6391 |
3.2993 |
1.7778 |
| 1.7749 |
| H8 |
2.1359 |
1.0902 |
2.5341 |
3.2993 |
2.6391 |
1.7778 |
1.7749 |
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Maximum atom distance is 3.2993Å
between atoms F4 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
F4 |
110.352 |
|
C2 |
C1 |
F5 |
110.352 |
|
F4 |
C1 |
F5 |
106.929 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
109.629 |
|
C1 |
C2 |
H7 |
109.862 |
|
C1 |
C2 |
H8 |
109.862 |
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C2 |
C1 |
H3 |
114.358 |
|
H3 |
C1 |
F4 |
107.261 |
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H3 |
C1 |
F5 |
107.261 |
|
H6 |
C2 |
H7 |
109.244 |
|
H6 |
C2 |
H8 |
109.244 |
|
H7 |
C2 |
H8 |
108.982 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.