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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 C4F6 (perfluorobutadiene)
1A C2
1910171554
InChI=1S/C4F6/c5-1(3(7)8)2(6)4(9)10 INChIKey=LGPPATCNSOSOQH-UHFFFAOYSA-N
MP2=FULL/cc-pVDZ
Point group is C2
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0919 |
1.5611 |
-0.3762 |
|
-0.3494 |
-0.1669 |
1.5611 |
C2 |
0.2742 |
0.6723 |
0.6157 |
|
0.6588 |
-0.1424 |
0.6723 |
C3 |
-0.2742 |
-0.6723 |
0.6157 |
|
0.5466 |
0.3943 |
-0.6723 |
C4 |
-0.0919 |
-1.5611 |
-0.3762 |
|
-0.3870 |
0.0130 |
-1.5611 |
F5 |
0.6312 |
2.7605 |
-0.3996 |
|
-0.2620 |
-0.6996 |
2.7605 |
F6 |
-0.6312 |
1.3145 |
-1.4513 |
|
-1.5497 |
0.3210 |
1.3145 |
F7 |
1.0073 |
1.0375 |
1.6912 |
|
1.8615 |
-0.6400 |
1.0375 |
F8 |
-1.0073 |
-1.0375 |
1.6912 |
|
1.4494 |
1.3319 |
-1.0375 |
F9 |
0.6312 |
-1.3145 |
-1.4513 |
|
-1.2915 |
-0.9148 |
-1.3145 |
F10 |
-0.6312 |
-2.7605 |
-0.3996 |
|
-0.5203 |
0.5361 |
-2.7605 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
C4 |
F5 |
F6 |
F7 |
F8 |
F9 |
F10 |
C1 |
|
1.3443 |
2.4710 |
3.1276 |
1.3153 |
1.3189 |
2.3208 |
3.4978 |
3.1170 |
4.3817 |
C2 |
1.3443 |
|
1.4520 |
2.4710 |
2.3493 |
2.3462 |
1.3518 |
2.3920 |
2.8892 |
3.6925 |
C3 |
2.4710 |
1.4520 |
|
1.3443 |
3.6925 |
2.8892 |
2.3920 |
1.3518 |
2.3462 |
2.3493 |
C4 |
3.1276 |
2.4710 |
1.3443 |
| 4.3817 |
3.1170 |
3.4978 |
2.3208 |
1.3189 |
1.3153 |
F5 |
1.3153 |
2.3493 |
3.6925 |
4.3817 |
| 2.1887 |
2.7352 |
4.6347 |
4.2085 |
5.6634 |
F6 |
1.3189 |
2.3462 |
2.8892 |
3.1170 |
2.1887 |
| 3.5548 |
3.9431 |
2.9164 |
4.2085 |
F7 |
2.3208 |
1.3518 |
2.3920 |
3.4978 |
2.7352 |
3.5548 |
| 2.8921 |
3.9431 |
4.6347 |
F8 |
3.4978 |
2.3920 |
1.3518 |
2.3208 |
4.6347 |
3.9431 |
2.8921 |
| 3.5548 |
2.7352 |
F9 |
3.1170 |
2.8892 |
2.3462 |
1.3189 |
4.2085 |
2.9164 |
3.9431 |
3.5548 |
| 2.1887 |
F10 |
4.3817 |
3.6925 |
2.3493 |
1.3153 |
5.6634 |
4.2085 |
4.6347 |
2.7352 |
2.1887 |
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Maximum atom distance is 5.6634Å
between atoms F5 and F10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
124.126 |
|
C1 |
C2 |
F7 |
118.810 |
C2 |
C1 |
F5 |
124.087 |
|
C2 |
C1 |
F6 |
123.519 |
C2 |
C3 |
C4 |
124.126 |
|
C2 |
C3 |
F8 |
117.064 |
C3 |
C2 |
F7 |
117.064 |
|
C3 |
C4 |
F9 |
123.519 |
C3 |
C4 |
F10 |
124.087 |
|
C4 |
C3 |
F8 |
118.810 |
F5 |
C1 |
F6 |
112.381 |
|
F9 |
C4 |
F10 |
112.381 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.