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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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
B3PW91/cc-pVTZ
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.3301 |
0.5717 |
0.0000 |
|
0.6104 |
-0.2515 |
0.0000 |
| C2 |
0.3301 |
-0.5717 |
0.0000 |
|
-0.6104 |
0.2515 |
0.0000 |
| F3 |
0.3301 |
1.7356 |
0.0000 |
|
1.6767 |
0.5567 |
0.0000 |
| F4 |
-0.3301 |
-1.7356 |
0.0000 |
|
-1.6767 |
-0.5567 |
0.0000 |
| H5 |
-1.4078 |
0.6639 |
0.0000 |
|
0.8443 |
-1.3076 |
0.0000 |
| H6 |
1.4078 |
-0.6639 |
0.0000 |
|
-0.8443 |
1.3076 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
H5 |
H6 |
| C1 |
|
1.3203 |
1.3380 |
2.3073 |
1.0817 |
2.1323 |
| C2 |
1.3203 |
| 2.3073 |
1.3380 |
2.1323 |
1.0817 |
| F3 |
1.3380 |
2.3073 |
| 3.5334 |
2.0417 |
2.6304 |
| F4 |
2.3073 |
1.3380 |
3.5334 |
| 2.6304 |
2.0417 |
| H5 |
1.0817 |
2.1323 |
2.0417 |
2.6304 |
| 3.1130 |
| H6 |
2.1323 |
1.0817 |
2.6304 |
2.0417 |
3.1130 |
|
Maximum atom distance is 3.5334Å
between atoms F3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F4 |
120.441 |
|
C2 |
C1 |
F3 |
120.441 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
124.888 |
|
C2 |
C1 |
H5 |
124.888 |
|
F3 |
C1 |
H5 |
114.671 |
|
F4 |
C2 |
H6 |
114.671 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.