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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/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3230 |
0.1626 |
0.0000 |
|
-0.0588 |
0.0000 |
0.3568 |
| C2 |
-0.9012 |
1.0356 |
0.0000 |
|
1.3677 |
0.0000 |
-0.1183 |
| H3 |
1.2714 |
0.7247 |
0.0000 |
|
-0.1633 |
0.0000 |
1.4543 |
| F4 |
0.3230 |
-0.6478 |
1.0981 |
|
-0.7138 |
1.0981 |
-0.1206 |
| F5 |
0.3230 |
-0.6478 |
-1.0981 |
|
-0.7138 |
-1.0981 |
-0.1206 |
| H6 |
-1.7992 |
0.4020 |
0.0000 |
|
1.3846 |
0.0000 |
-1.2172 |
| H7 |
-0.9082 |
1.6725 |
0.8948 |
|
1.8866 |
0.8948 |
0.2512 |
| H8 |
-0.9082 |
1.6725 |
-0.8948 |
|
1.8866 |
-0.8948 |
0.2512 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
F4 |
F5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5036 |
1.1025 |
1.3648 |
1.3648 |
2.1357 |
2.1439 |
2.1439 |
| C2 |
1.5036 |
| 2.1948 |
2.3534 |
2.3534 |
1.0990 |
1.0983 |
1.0983 |
| H3 |
1.1025 |
2.1948 |
| 1.9973 |
1.9973 |
3.0876 |
2.5396 |
2.5396 |
| F4 |
1.3648 |
2.3534 |
1.9973 |
| 2.1962 |
2.6099 |
2.6346 |
3.2972 |
| F5 |
1.3648 |
2.3534 |
1.9973 |
2.1962 |
| 2.6099 |
3.2972 |
2.6346 |
| H6 |
2.1357 |
1.0990 |
3.0876 |
2.6099 |
2.6099 |
| 1.7913 |
1.7913 |
| H7 |
2.1439 |
1.0983 |
2.5396 |
2.6346 |
3.2972 |
1.7913 |
| 1.7895 |
| H8 |
2.1439 |
1.0983 |
2.5396 |
3.2972 |
2.6346 |
1.7913 |
1.7895 |
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Maximum atom distance is 3.2972Å
between atoms F4 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
F4 |
110.168 |
|
C2 |
C1 |
F5 |
110.168 |
|
F4 |
C1 |
F5 |
107.140 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
109.302 |
|
C1 |
C2 |
H7 |
109.990 |
|
C1 |
C2 |
H8 |
109.990 |
|
C2 |
C1 |
H3 |
113.856 |
|
H3 |
C1 |
F4 |
107.623 |
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H3 |
C1 |
F5 |
107.623 |
|
H6 |
C2 |
H7 |
109.217 |
|
H6 |
C2 |
H8 |
109.217 |
|
H7 |
C2 |
H8 |
109.106 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.