|
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/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3231 |
0.1698 |
0.0000 |
|
-0.0517 |
0.0000 |
0.3613 |
| C2 |
-0.9031 |
1.0441 |
0.0000 |
|
1.3752 |
0.0000 |
-0.1203 |
| H3 |
1.2749 |
0.7098 |
0.0000 |
|
-0.1715 |
0.0000 |
1.4490 |
| F4 |
0.3231 |
-0.6538 |
1.1082 |
|
-0.7192 |
1.1082 |
-0.1211 |
| F5 |
0.3231 |
-0.6538 |
-1.1082 |
|
-0.7192 |
-1.1082 |
-0.1211 |
| H6 |
-1.7993 |
0.4183 |
0.0000 |
|
1.3930 |
0.0000 |
-1.2133 |
| H7 |
-0.9062 |
1.6786 |
0.8903 |
|
1.8913 |
0.8903 |
0.2488 |
| H8 |
-0.9062 |
1.6786 |
-0.8903 |
|
1.8913 |
-0.8903 |
0.2488 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
F4 |
F5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5060 |
1.0943 |
1.3807 |
1.3807 |
2.1369 |
2.1402 |
2.1402 |
| C2 |
1.5060 |
| 2.2035 |
2.3695 |
2.3695 |
1.0931 |
1.0933 |
1.0933 |
| H3 |
1.0943 |
2.2035 |
| 1.9983 |
1.9983 |
3.0880 |
2.5473 |
2.5473 |
| F4 |
1.3807 |
2.3695 |
1.9983 |
| 2.2164 |
2.6234 |
2.6456 |
3.3084 |
| F5 |
1.3807 |
2.3695 |
1.9983 |
2.2164 |
| 2.6234 |
3.3084 |
2.6456 |
| H6 |
2.1369 |
1.0931 |
3.0880 |
2.6234 |
2.6234 |
| 1.7829 |
1.7829 |
| H7 |
2.1402 |
1.0933 |
2.5473 |
2.6456 |
3.3084 |
1.7829 |
| 1.7806 |
| H8 |
2.1402 |
1.0933 |
2.5473 |
3.3084 |
2.6456 |
1.7829 |
1.7806 |
|
Maximum atom distance is 3.3084Å
between atoms F4 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
F4 |
110.260 |
|
C2 |
C1 |
F5 |
110.260 |
|
F4 |
C1 |
F5 |
106.765 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
109.585 |
|
C1 |
C2 |
H7 |
109.835 |
|
C1 |
C2 |
H8 |
109.835 |
|
C2 |
C1 |
H3 |
114.940 |
|
H3 |
C1 |
F4 |
107.118 |
|
H3 |
C1 |
F5 |
107.118 |
|
H6 |
C2 |
H7 |
109.264 |
|
H6 |
C2 |
H8 |
109.264 |
|
H7 |
C2 |
H8 |
109.040 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.