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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
B3PW91/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3208 |
0.1675 |
0.0000 |
|
-0.0508 |
0.0000 |
0.3583 |
| C2 |
-0.8979 |
1.0452 |
0.0000 |
|
1.3726 |
0.0000 |
-0.1207 |
| H3 |
1.2769 |
0.7116 |
0.0000 |
|
-0.1656 |
0.0000 |
1.4524 |
| F4 |
0.3208 |
-0.6542 |
1.1038 |
|
-0.7186 |
1.1038 |
-0.1204 |
| F5 |
0.3208 |
-0.6542 |
-1.1038 |
|
-0.7186 |
-1.1038 |
-0.1204 |
| H6 |
-1.8012 |
0.4231 |
0.0000 |
|
1.3933 |
0.0000 |
-1.2174 |
| H7 |
-0.8936 |
1.6819 |
0.8933 |
|
1.8876 |
0.8933 |
0.2538 |
| H8 |
-0.8936 |
1.6819 |
-0.8933 |
|
1.8876 |
-0.8933 |
0.2538 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
F4 |
F5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5018 |
1.1001 |
1.3760 |
1.3760 |
2.1373 |
2.1369 |
2.1369 |
| C2 |
1.5018 |
| 2.2002 |
2.3646 |
2.3646 |
1.0968 |
1.0970 |
1.0970 |
| H3 |
1.1001 |
2.2002 |
| 1.9995 |
1.9995 |
3.0916 |
2.5398 |
2.5398 |
| F4 |
1.3760 |
2.3646 |
1.9995 |
| 2.2076 |
2.6233 |
2.6413 |
3.3046 |
| F5 |
1.3760 |
2.3646 |
1.9995 |
2.2076 |
| 2.6233 |
3.3046 |
2.6413 |
| H6 |
2.1373 |
1.0968 |
3.0916 |
2.6233 |
2.6233 |
| 1.7907 |
1.7907 |
| H7 |
2.1369 |
1.0970 |
2.5398 |
2.6413 |
3.3046 |
1.7907 |
| 1.7866 |
| H8 |
2.1369 |
1.0970 |
2.5398 |
3.3046 |
2.6413 |
1.7907 |
1.7866 |
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Maximum atom distance is 3.3046Å
between atoms F4 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
F4 |
110.424 |
|
C2 |
C1 |
F5 |
110.424 |
|
F4 |
C1 |
F5 |
106.673 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
109.682 |
|
C1 |
C2 |
H7 |
109.636 |
|
C1 |
C2 |
H8 |
109.636 |
|
C2 |
C1 |
H3 |
114.593 |
|
H3 |
C1 |
F4 |
107.178 |
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H3 |
C1 |
F5 |
107.178 |
|
H6 |
C2 |
H7 |
109.418 |
|
H6 |
C2 |
H8 |
109.418 |
|
H7 |
C2 |
H8 |
109.037 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.