|
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 C2H4F2 (1,2-difluoroethane)
1A C2 gauche
1910171554
InChI=1S/C2H4F2/c3-1-2-4/h1-2H2 INChIKey=AHFMSNDOYCFEPH-UHFFFAOYSA-N
BLYP/3-21G
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.2820 |
0.7105 |
0.5201 |
|
0.4927 |
-0.3276 |
0.7105 |
| C2 |
-0.2820 |
-0.7105 |
0.5201 |
|
0.5433 |
0.2341 |
-0.7105 |
| F3 |
-0.2820 |
1.4664 |
-0.5576 |
|
-0.5300 |
0.3309 |
1.4664 |
| F4 |
0.2820 |
-1.4664 |
-0.5576 |
|
-0.5807 |
-0.2307 |
-1.4664 |
| H5 |
0.0380 |
1.1904 |
1.4861 |
|
1.4767 |
-0.1714 |
1.1904 |
| H6 |
1.3793 |
0.6566 |
0.4120 |
|
0.2864 |
-1.4107 |
0.6566 |
| H7 |
-0.0380 |
-1.1904 |
1.4861 |
|
1.4835 |
-0.0957 |
-1.1904 |
| H8 |
-1.3793 |
-0.6566 |
0.4120 |
|
0.5343 |
1.3367 |
-0.6566 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5288 |
1.4321 |
2.4290 |
1.1059 |
1.1039 |
2.1562 |
2.1542 |
| C2 |
1.5288 |
| 2.4290 |
1.4321 |
2.1562 |
2.1542 |
1.1059 |
1.1039 |
| F3 |
1.4321 |
2.4290 |
| 2.9865 |
2.0870 |
2.0870 |
3.3608 |
2.5790 |
| F4 |
2.4290 |
1.4321 |
2.9865 |
| 3.3608 |
2.5790 |
2.0870 |
2.0870 |
| H5 |
1.1059 |
2.1562 |
2.0870 |
3.3608 |
| 1.7994 |
2.3821 |
2.5640 |
| H6 |
1.1039 |
2.1542 |
2.0870 |
2.5790 |
1.7994 |
| 2.5640 |
3.0552 |
| H7 |
2.1562 |
1.1059 |
3.3608 |
2.0870 |
2.3821 |
2.5640 |
| 1.7994 |
| H8 |
2.1542 |
1.1039 |
2.5790 |
2.0870 |
2.5640 |
3.0552 |
1.7994 |
|
Maximum atom distance is 3.3608Å
between atoms F3 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F4 |
110.204 |
|
C2 |
C1 |
F3 |
110.204 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
108.785 |
|
C1 |
C2 |
H8 |
108.743 |
|
C2 |
C1 |
H5 |
108.785 |
|
C2 |
C1 |
H6 |
108.743 |
|
F3 |
C1 |
H5 |
109.964 |
|
F3 |
C1 |
H6 |
110.087 |
|
F4 |
C2 |
H7 |
109.964 |
|
F4 |
C2 |
H8 |
110.087 |
|
H5 |
C1 |
H6 |
109.025 |
|
H7 |
C2 |
H8 |
109.025 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.