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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 F2CCCF2 (tetrafluoroallene)
1A1 D2D
1910171554
InChI=1S/C3F4/c4-2(5)1-3(6)7 INChIKey=PWWKERINVYVSIE-UHFFFAOYSA-N
B1B95/cc-pVDZ
Point group is D2d
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.0000 |
0.0000 |
|
0.0000 |
0.0000 |
0.0000 |
C2 |
0.0000 |
0.0000 |
1.2985 |
|
1.2985 |
0.0000 |
0.0000 |
C3 |
0.0000 |
0.0000 |
-1.2985 |
|
-1.2985 |
0.0000 |
0.0000 |
F4 |
0.0000 |
1.0715 |
2.0600 |
|
2.0600 |
1.0715 |
0.0000 |
F5 |
0.0000 |
-1.0715 |
2.0600 |
|
2.0600 |
-1.0715 |
0.0000 |
F6 |
1.0715 |
0.0000 |
-2.0600 |
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-2.0600 |
0.0000 |
1.0715 |
F7 |
-1.0715 |
0.0000 |
-2.0600 |
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-2.0600 |
0.0000 |
-1.0715 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
F4 |
F5 |
F6 |
F7 |
C1 |
|
1.2985 |
1.2985 |
2.3220 |
2.3220 |
2.3220 |
2.3220 |
C2 |
1.2985 |
| 2.5970 |
1.3145 |
1.3145 |
3.5253 |
3.5253 |
C3 |
1.2985 |
2.5970 |
| 3.5253 |
3.5253 |
1.3145 |
1.3145 |
F4 |
2.3220 |
1.3145 |
3.5253 |
| 2.1430 |
4.3899 |
4.3899 |
F5 |
2.3220 |
1.3145 |
3.5253 |
2.1430 |
| 4.3899 |
4.3899 |
F6 |
2.3220 |
3.5253 |
1.3145 |
4.3899 |
4.3899 |
| 2.1430 |
F7 |
2.3220 |
3.5253 |
1.3145 |
4.3899 |
4.3899 |
2.1430 |
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Maximum atom distance is 4.3899Å
between atoms F4 and F6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
F4 |
125.402 |
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C1 |
C2 |
F5 |
125.402 |
C1 |
C3 |
F6 |
125.402 |
|
C1 |
C3 |
F7 |
125.402 |
C2 |
C1 |
C3 |
180.000 |
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F4 |
C2 |
F5 |
109.195 |
F6 |
C3 |
F7 |
109.195 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.