|
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
QCISD/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3261 |
0.1687 |
0.0000 |
|
-0.0586 |
0.0000 |
0.3624 |
| C2 |
-0.9088 |
1.0265 |
0.0000 |
|
1.3658 |
0.0000 |
-0.1192 |
| H3 |
1.2604 |
0.7321 |
0.0000 |
|
-0.1620 |
0.0000 |
1.4485 |
| F4 |
0.3261 |
-0.6441 |
1.1052 |
|
-0.7117 |
1.1052 |
-0.1214 |
| F5 |
0.3261 |
-0.6441 |
-1.1052 |
|
-0.7117 |
-1.1052 |
-0.1214 |
| H6 |
-1.7844 |
0.3797 |
0.0000 |
|
1.3673 |
0.0000 |
-1.2078 |
| H7 |
-0.9248 |
1.6557 |
0.8882 |
|
1.8809 |
0.8882 |
0.2425 |
| H8 |
-0.9248 |
1.6557 |
-0.8882 |
|
1.8809 |
-0.8882 |
0.2425 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
F4 |
F5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5036 |
1.0910 |
1.3719 |
1.3719 |
2.1210 |
2.1365 |
2.1365 |
| C2 |
1.5036 |
| 2.1891 |
2.3532 |
2.3532 |
1.0886 |
1.0886 |
1.0886 |
| H3 |
1.0910 |
2.1891 |
| 1.9971 |
1.9971 |
3.0651 |
2.5331 |
2.5331 |
| F4 |
1.3719 |
2.3532 |
1.9971 |
| 2.2104 |
2.5931 |
2.6270 |
3.2905 |
| F5 |
1.3719 |
2.3532 |
1.9971 |
2.2104 |
| 2.5931 |
3.2905 |
2.6270 |
| H6 |
2.1210 |
1.0886 |
3.0651 |
2.5931 |
2.5931 |
| 1.7765 |
1.7765 |
| H7 |
2.1365 |
1.0886 |
2.5331 |
2.6270 |
3.2905 |
1.7765 |
| 1.7763 |
| H8 |
2.1365 |
1.0886 |
2.5331 |
3.2905 |
2.6270 |
1.7765 |
1.7763 |
|
Maximum atom distance is 3.2905Å
between atoms F4 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
F4 |
109.755 |
|
C2 |
C1 |
F5 |
109.755 |
|
F4 |
C1 |
F5 |
107.335 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
108.764 |
|
C1 |
C2 |
H7 |
109.986 |
|
C1 |
C2 |
H8 |
109.986 |
|
C2 |
C1 |
H3 |
114.124 |
|
H3 |
C1 |
F4 |
107.816 |
|
H3 |
C1 |
F5 |
107.816 |
|
H6 |
C2 |
H7 |
109.366 |
|
H6 |
C2 |
H8 |
109.366 |
|
H7 |
C2 |
H8 |
109.356 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.