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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
TPSSh/6-31G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.3269 |
0.1667 |
0.0000 |
|
0.1930 |
0.2639 |
0.1667 |
C2 |
-0.9106 |
1.0305 |
0.0000 |
|
-0.5375 |
-0.7350 |
1.0305 |
H3 |
1.2670 |
0.7279 |
0.0000 |
|
0.7478 |
1.0227 |
0.7279 |
F4 |
0.3269 |
-0.6461 |
1.1078 |
|
1.0872 |
-0.3900 |
-0.6461 |
F5 |
0.3269 |
-0.6461 |
-1.1078 |
|
-0.7013 |
0.9178 |
-0.6461 |
H6 |
-1.7954 |
0.3882 |
0.0000 |
|
-1.0597 |
-1.4493 |
0.3882 |
H7 |
-0.9274 |
1.6646 |
0.8909 |
|
0.1717 |
-1.2745 |
1.6646 |
H8 |
-0.9274 |
1.6646 |
-0.8909 |
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-1.2666 |
-0.2228 |
1.6646 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
H3 |
F4 |
F5 |
H6 |
H7 |
H8 |
C1 |
|
1.5092 |
1.0948 |
1.3740 |
1.3740 |
2.1338 |
2.1472 |
2.1472 |
C2 |
1.5092 |
| 2.1985 |
2.3600 |
2.3600 |
1.0934 |
1.0936 |
1.0936 |
H3 |
1.0948 |
2.1985 |
| 1.9997 |
1.9997 |
3.0811 |
2.5468 |
2.5468 |
F4 |
1.3740 |
2.3600 |
1.9997 |
| 2.2156 |
2.6079 |
2.6381 |
3.3026 |
F5 |
1.3740 |
2.3600 |
1.9997 |
2.2156 |
| 2.6079 |
3.3026 |
2.6381 |
H6 |
2.1338 |
1.0934 |
3.0811 |
2.6079 |
2.6079 |
| 1.7822 |
1.7822 |
H7 |
2.1472 |
1.0936 |
2.5468 |
2.6381 |
3.3026 |
1.7822 |
| 1.7818 |
H8 |
2.1472 |
1.0936 |
2.5468 |
3.3026 |
2.6381 |
1.7822 |
1.7818 |
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Maximum atom distance is 3.3026Å
between atoms F4 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
F4 |
109.791 |
|
C2 |
C1 |
F5 |
109.791 |
F4 |
C1 |
F5 |
107.464 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H6 |
109.104 |
|
C1 |
C2 |
H7 |
110.149 |
C1 |
C2 |
H8 |
110.149 |
|
C2 |
C1 |
H3 |
114.247 |
H3 |
C1 |
F4 |
107.652 |
|
H3 |
C1 |
F5 |
107.652 |
H6 |
C2 |
H7 |
109.156 |
|
H6 |
C2 |
H8 |
109.156 |
H7 |
C2 |
H8 |
109.105 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.