|
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
B97D3/cc-pVQZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3216 |
0.1642 |
0.0000 |
|
-0.0540 |
0.0000 |
0.3570 |
| C2 |
-0.8997 |
1.0490 |
0.0000 |
|
1.3768 |
0.0000 |
-0.1198 |
| H3 |
1.2730 |
0.7104 |
0.0000 |
|
-0.1646 |
0.0000 |
1.4485 |
| F4 |
0.3216 |
-0.6550 |
1.1100 |
|
-0.7197 |
1.1100 |
-0.1204 |
| F5 |
0.3216 |
-0.6550 |
-1.1100 |
|
-0.7197 |
-1.1100 |
-0.1204 |
| H6 |
-1.8015 |
0.4324 |
0.0000 |
|
1.4013 |
0.0000 |
-1.2119 |
| H7 |
-0.8955 |
1.6836 |
0.8895 |
|
1.8900 |
0.8895 |
0.2535 |
| H8 |
-0.8955 |
1.6836 |
-0.8895 |
|
1.8900 |
-0.8895 |
0.2535 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
F4 |
F5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5081 |
1.0971 |
1.3795 |
1.3795 |
2.1400 |
2.1403 |
2.1403 |
| C2 |
1.5081 |
| 2.1990 |
2.3722 |
2.3722 |
1.0924 |
1.0927 |
1.0927 |
| H3 |
1.0971 |
2.1990 |
| 2.0004 |
2.0004 |
3.0871 |
2.5379 |
2.5379 |
| F4 |
1.3795 |
2.3722 |
2.0004 |
| 2.2200 |
2.6310 |
2.6455 |
3.3088 |
| F5 |
1.3795 |
2.3722 |
2.0004 |
2.2200 |
| 2.6310 |
3.3088 |
2.6455 |
| H6 |
2.1400 |
1.0924 |
3.0871 |
2.6310 |
2.6310 |
| 1.7825 |
1.7825 |
| H7 |
2.1403 |
1.0927 |
2.5379 |
2.6455 |
3.3088 |
1.7825 |
| 1.7790 |
| H8 |
2.1403 |
1.0927 |
2.5379 |
3.3088 |
2.6455 |
1.7825 |
1.7790 |
|
Maximum atom distance is 3.3088Å
between atoms F4 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
F4 |
110.388 |
|
C2 |
C1 |
F5 |
110.388 |
|
F4 |
C1 |
F5 |
107.145 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
109.716 |
|
C1 |
C2 |
H7 |
109.730 |
|
C1 |
C2 |
H8 |
109.730 |
|
C2 |
C1 |
H3 |
114.217 |
|
H3 |
C1 |
F4 |
107.196 |
|
H3 |
C1 |
F5 |
107.196 |
|
H6 |
C2 |
H7 |
109.328 |
|
H6 |
C2 |
H8 |
109.328 |
|
H7 |
C2 |
H8 |
108.990 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.