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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
CCD/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3240 |
0.1720 |
0.0000 |
|
-0.0521 |
0.0000 |
0.3631 |
| C2 |
-0.9056 |
1.0356 |
0.0000 |
|
1.3704 |
0.0000 |
-0.1208 |
| H3 |
1.2671 |
0.7162 |
0.0000 |
|
-0.1687 |
0.0000 |
1.4457 |
| F4 |
0.3240 |
-0.6494 |
1.1044 |
|
-0.7155 |
1.1044 |
-0.1212 |
| F5 |
0.3240 |
-0.6494 |
-1.1044 |
|
-0.7155 |
-1.1044 |
-0.1212 |
| H6 |
-1.7878 |
0.3982 |
0.0000 |
|
1.3758 |
0.0000 |
-1.2092 |
| H7 |
-0.9109 |
1.6646 |
0.8885 |
|
1.8815 |
0.8885 |
0.2458 |
| H8 |
-0.9109 |
1.6646 |
-0.8885 |
|
1.8815 |
-0.8885 |
0.2458 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
F4 |
F5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5026 |
1.0889 |
1.3764 |
1.3764 |
2.1239 |
2.1313 |
2.1313 |
| C2 |
1.5026 |
| 2.1961 |
2.3603 |
2.3603 |
1.0884 |
1.0886 |
1.0886 |
| H3 |
1.0889 |
2.1961 |
| 1.9935 |
1.9935 |
3.0715 |
2.5363 |
2.5363 |
| F4 |
1.3764 |
2.3603 |
1.9935 |
| 2.2088 |
2.6032 |
2.6318 |
3.2941 |
| F5 |
1.3764 |
2.3603 |
1.9935 |
2.2088 |
| 2.6032 |
3.2941 |
2.6318 |
| H6 |
2.1239 |
1.0884 |
3.0715 |
2.6032 |
2.6032 |
| 1.7783 |
1.7783 |
| H7 |
2.1313 |
1.0886 |
2.5363 |
2.6318 |
3.2941 |
1.7783 |
| 1.7770 |
| H8 |
2.1313 |
1.0886 |
2.5363 |
3.2941 |
2.6318 |
1.7783 |
1.7770 |
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Maximum atom distance is 3.2941Å
between atoms F4 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
F4 |
110.060 |
|
C2 |
C1 |
F5 |
110.060 |
|
F4 |
C1 |
F5 |
106.723 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
109.068 |
|
C1 |
C2 |
H7 |
109.640 |
|
C1 |
C2 |
H8 |
109.640 |
|
C2 |
C1 |
H3 |
114.932 |
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H3 |
C1 |
F4 |
107.352 |
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H3 |
C1 |
F5 |
107.352 |
|
H6 |
C2 |
H7 |
109.537 |
|
H6 |
C2 |
H8 |
109.537 |
|
H7 |
C2 |
H8 |
109.405 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.