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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
wB97X-D/SDD
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3263 |
0.1894 |
0.0000 |
|
-0.0366 |
0.0000 |
0.3755 |
| C2 |
-0.9109 |
1.0516 |
0.0000 |
|
1.3855 |
0.0000 |
-0.1263 |
| H3 |
1.2785 |
0.7238 |
0.0000 |
|
-0.1581 |
0.0000 |
1.4607 |
| F4 |
0.3263 |
-0.6643 |
1.1356 |
|
-0.7299 |
1.1356 |
-0.1226 |
| F5 |
0.3263 |
-0.6643 |
-1.1356 |
|
-0.7299 |
-1.1356 |
-0.1226 |
| H6 |
-1.8011 |
0.4192 |
0.0000 |
|
1.3913 |
0.0000 |
-1.2183 |
| H7 |
-0.9220 |
1.6844 |
0.8904 |
|
1.9060 |
0.8904 |
0.2339 |
| H8 |
-0.9220 |
1.6844 |
-0.8904 |
|
1.9060 |
-0.8904 |
0.2339 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
F4 |
F5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5080 |
1.0919 |
1.4207 |
1.4207 |
2.1398 |
2.1416 |
2.1416 |
| C2 |
1.5080 |
| 2.2138 |
2.4009 |
2.4009 |
1.0920 |
1.0925 |
1.0925 |
| H3 |
1.0919 |
2.2138 |
| 2.0306 |
2.0306 |
3.0947 |
2.5608 |
2.5608 |
| F4 |
1.4207 |
2.4009 |
2.0306 |
| 2.2711 |
2.6438 |
2.6712 |
3.3436 |
| F5 |
1.4207 |
2.4009 |
2.0306 |
2.2711 |
| 2.6438 |
3.3436 |
2.6712 |
| H6 |
2.1398 |
1.0920 |
3.0947 |
2.6438 |
2.6438 |
| 1.7795 |
1.7795 |
| H7 |
2.1416 |
1.0925 |
2.5608 |
2.6712 |
3.3436 |
1.7795 |
| 1.7809 |
| H8 |
2.1416 |
1.0925 |
2.5608 |
3.3436 |
2.6712 |
1.7795 |
1.7809 |
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Maximum atom distance is 3.3436Å
between atoms F4 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
F4 |
110.095 |
|
C2 |
C1 |
F5 |
110.095 |
|
F4 |
C1 |
F5 |
106.128 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
109.740 |
|
C1 |
C2 |
H7 |
109.850 |
|
C1 |
C2 |
H8 |
109.850 |
|
C2 |
C1 |
H3 |
115.825 |
|
H3 |
C1 |
F4 |
107.104 |
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H3 |
C1 |
F5 |
107.104 |
|
H6 |
C2 |
H7 |
109.097 |
|
H6 |
C2 |
H8 |
109.097 |
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H7 |
C2 |
H8 |
109.185 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.