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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
PBE1PBE/6-31+G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.3221 |
0.1666 |
0.0000 |
|
0.1908 |
0.2595 |
0.1666 |
C2 |
-0.8997 |
1.0366 |
0.0000 |
|
-0.5329 |
-0.7249 |
1.0366 |
H3 |
1.2714 |
0.7131 |
0.0000 |
|
0.7531 |
1.0243 |
0.7131 |
F4 |
0.3221 |
-0.6490 |
1.0998 |
|
1.0769 |
-0.3920 |
-0.6490 |
F5 |
0.3221 |
-0.6490 |
-1.0998 |
|
-0.6953 |
0.9110 |
-0.6490 |
H6 |
-1.7942 |
0.4089 |
0.0000 |
|
-1.0628 |
-1.4455 |
0.4089 |
H7 |
-0.9048 |
1.6707 |
0.8898 |
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0.1809 |
-1.2561 |
1.6707 |
H8 |
-0.9048 |
1.6707 |
-0.8898 |
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-1.2529 |
-0.2019 |
1.6707 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
H3 |
F4 |
F5 |
H6 |
H7 |
H8 |
C1 |
|
1.4999 |
1.0953 |
1.3693 |
1.3693 |
2.1301 |
2.1353 |
2.1353 |
C2 |
1.4999 |
| 2.1951 |
2.3546 |
2.3546 |
1.0928 |
1.0926 |
1.0926 |
H3 |
1.0953 |
2.1951 |
| 1.9915 |
1.9915 |
3.0806 |
2.5387 |
2.5387 |
F4 |
1.3693 |
2.3546 |
1.9915 |
| 2.1997 |
2.6091 |
2.6326 |
3.2932 |
F5 |
1.3693 |
2.3546 |
1.9915 |
2.1997 |
| 2.6091 |
3.2932 |
2.6326 |
H6 |
2.1301 |
1.0928 |
3.0806 |
2.6091 |
2.6091 |
| 1.7818 |
1.7818 |
H7 |
2.1353 |
1.0926 |
2.5387 |
2.6326 |
3.2932 |
1.7818 |
| 1.7796 |
H8 |
2.1353 |
1.0926 |
2.5387 |
3.2932 |
2.6326 |
1.7818 |
1.7796 |
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Maximum atom distance is 3.2932Å
between atoms F4 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
F4 |
110.214 |
|
C2 |
C1 |
F5 |
110.214 |
F4 |
C1 |
F5 |
106.878 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H6 |
109.484 |
|
C1 |
C2 |
H7 |
109.904 |
C1 |
C2 |
H8 |
109.904 |
|
C2 |
C1 |
H3 |
114.619 |
H3 |
C1 |
F4 |
107.288 |
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H3 |
C1 |
F5 |
107.288 |
H6 |
C2 |
H7 |
109.239 |
|
H6 |
C2 |
H8 |
109.239 |
H7 |
C2 |
H8 |
109.052 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.