|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for CH3CHF2 (Ethane, 1,1-difluoro-)
1A' CS
1910171554
InChI=1S/C2H4F2/c1-2(3)4/h2H,1H3 INChIKey=NPNPZTNLOVBDOC-UHFFFAOYSA-N
B3LYP/LANL2DZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3267 |
0.1919 |
0.0000 |
|
-0.0340 |
0.0000 |
0.3774 |
| C2 |
-0.9118 |
1.0564 |
0.0000 |
|
1.3896 |
0.0000 |
-0.1271 |
| H3 |
1.2833 |
0.7238 |
0.0000 |
|
-0.1579 |
0.0000 |
1.4649 |
| F4 |
0.3267 |
-0.6679 |
1.1425 |
|
-0.7333 |
1.1425 |
-0.1228 |
| F5 |
0.3267 |
-0.6679 |
-1.1425 |
|
-0.7333 |
-1.1425 |
-0.1228 |
| H6 |
-1.8056 |
0.4248 |
0.0000 |
|
1.3959 |
0.0000 |
-1.2215 |
| H7 |
-0.9242 |
1.6917 |
0.8920 |
|
1.9137 |
0.8920 |
0.2324 |
| H8 |
-0.9242 |
1.6917 |
-0.8920 |
|
1.9137 |
-0.8920 |
0.2324 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
F4 |
F5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5104 |
1.0946 |
1.4298 |
1.4298 |
2.1450 |
2.1471 |
2.1471 |
| C2 |
1.5104 |
| 2.2202 |
2.4109 |
2.4109 |
1.0944 |
1.0952 |
1.0952 |
| H3 |
1.0946 |
2.2202 |
| 2.0389 |
2.0389 |
3.1034 |
2.5702 |
2.5702 |
| F4 |
1.4298 |
2.4109 |
2.0389 |
| 2.2850 |
2.6545 |
2.6824 |
3.3573 |
| F5 |
1.4298 |
2.4109 |
2.0389 |
2.2850 |
| 2.6545 |
3.3573 |
2.6824 |
| H6 |
2.1450 |
1.0944 |
3.1034 |
2.6545 |
2.6545 |
| 1.7826 |
1.7826 |
| H7 |
2.1471 |
1.0952 |
2.5702 |
2.6824 |
3.3573 |
1.7826 |
| 1.7840 |
| H8 |
2.1471 |
1.0952 |
2.5702 |
3.3573 |
2.6824 |
1.7826 |
1.7840 |
|
Maximum atom distance is 3.3573Å
between atoms F4 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
F4 |
110.131 |
|
C2 |
C1 |
F5 |
110.131 |
|
F4 |
C1 |
F5 |
106.078 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
109.840 |
|
C1 |
C2 |
H7 |
109.960 |
|
C1 |
C2 |
H8 |
109.960 |
|
C2 |
C1 |
H3 |
116.007 |
|
H3 |
C1 |
F4 |
106.989 |
|
H3 |
C1 |
F5 |
106.989 |
|
H6 |
C2 |
H7 |
108.996 |
|
H6 |
C2 |
H8 |
108.996 |
|
H7 |
C2 |
H8 |
109.066 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.