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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for C2H2F2 (Ethene, 1,2-difluoro-, (E)-)
1Ag C2H
1910171554
InChI=1S/C2H2F2/c3-1-2-4/h1-2H/b2-1+ INChIKey=WFLOTYSKFUPZQB-OWOJBTEDSA-N
B3LYP/aug-cc-pVDZ
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.3358 |
0.5731 |
0.0000 |
|
0.6135 |
-0.2545 |
0.0000 |
| C2 |
0.3358 |
-0.5731 |
0.0000 |
|
-0.6135 |
0.2545 |
0.0000 |
| F3 |
0.3358 |
1.7501 |
0.0000 |
|
1.6880 |
0.5712 |
0.0000 |
| F4 |
-0.3358 |
-1.7501 |
0.0000 |
|
-1.6880 |
-0.5712 |
0.0000 |
| H5 |
-1.4190 |
0.6765 |
0.0000 |
|
0.8636 |
-1.3135 |
0.0000 |
| H6 |
1.4190 |
-0.6765 |
0.0000 |
|
-0.8636 |
1.3135 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
H5 |
H6 |
| C1 |
|
1.3284 |
1.3552 |
2.3232 |
1.0881 |
2.1543 |
| C2 |
1.3284 |
| 2.3232 |
1.3552 |
2.1543 |
1.0881 |
| F3 |
1.3552 |
2.3232 |
| 3.5641 |
2.0572 |
2.6574 |
| F4 |
2.3232 |
1.3552 |
3.5641 |
| 2.6574 |
2.0572 |
| H5 |
1.0881 |
2.1543 |
2.0572 |
2.6574 |
| 3.1440 |
| H6 |
2.1543 |
1.0881 |
2.6574 |
2.0572 |
3.1440 |
|
Maximum atom distance is 3.5641Å
between atoms F3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F4 |
119.923 |
|
C2 |
C1 |
F3 |
119.923 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
125.823 |
|
C2 |
C1 |
H5 |
125.823 |
|
F3 |
C1 |
H5 |
114.254 |
|
F4 |
C2 |
H6 |
114.254 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.