|
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
TPSSh/6-31G*
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.2653 |
0.7074 |
0.5169 |
|
0.5388 |
0.2176 |
0.7074 |
| C2 |
-0.2653 |
-0.7074 |
0.5169 |
|
0.4909 |
-0.3110 |
-0.7074 |
| F3 |
-0.2653 |
1.4187 |
-0.5529 |
|
-0.5746 |
-0.2143 |
1.4187 |
| F4 |
0.2653 |
-1.4187 |
-0.5529 |
|
-0.5267 |
0.3142 |
-1.4187 |
| H5 |
-0.0198 |
1.2120 |
1.4492 |
|
1.4414 |
-0.1506 |
1.2120 |
| H6 |
1.3571 |
0.7035 |
0.4253 |
|
0.5461 |
1.3131 |
0.7035 |
| H7 |
0.0198 |
-1.2120 |
1.4492 |
|
1.4450 |
-0.1111 |
-1.2120 |
| H8 |
-1.3571 |
-0.7035 |
0.4253 |
|
0.3010 |
-1.3900 |
-0.7035 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5111 |
1.3900 |
2.3801 |
1.0977 |
1.0956 |
2.1479 |
2.1521 |
| C2 |
1.5111 |
| 2.3801 |
1.3900 |
2.1479 |
2.1521 |
1.0977 |
1.0956 |
| F3 |
1.3900 |
2.3801 |
| 2.8865 |
2.0276 |
2.0250 |
3.3181 |
2.5792 |
| F4 |
2.3801 |
1.3900 |
2.8865 |
| 3.3181 |
2.5792 |
2.0276 |
2.0250 |
| H5 |
1.0977 |
2.1479 |
2.0276 |
3.3181 |
| 1.7896 |
2.4243 |
2.5507 |
| H6 |
1.0956 |
2.1521 |
2.0250 |
2.5792 |
1.7896 |
| 2.5507 |
3.0572 |
| H7 |
2.1479 |
1.0977 |
3.3181 |
2.0276 |
2.4243 |
2.5507 |
| 1.7896 |
| H8 |
2.1521 |
1.0956 |
2.5792 |
2.0250 |
2.5507 |
3.0572 |
1.7896 |
|
Maximum atom distance is 3.3181Å
between atoms F3 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F4 |
110.182 |
|
C2 |
C1 |
F3 |
110.182 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
109.825 |
|
C1 |
C2 |
H8 |
110.281 |
|
C2 |
C1 |
H5 |
109.825 |
|
C2 |
C1 |
H6 |
110.281 |
|
F3 |
C1 |
H5 |
108.618 |
|
F3 |
C1 |
H6 |
108.535 |
|
F4 |
C2 |
H7 |
108.618 |
|
F4 |
C2 |
H8 |
108.535 |
|
H5 |
C1 |
H6 |
109.364 |
|
H7 |
C2 |
H8 |
109.364 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.