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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
QCISD/6-311G**
Point group is C2
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0963 |
1.5750 |
-0.3693 |
|
-0.3430 |
-0.1673 |
1.5750 |
C2 |
0.2842 |
0.6723 |
0.5931 |
|
0.6375 |
-0.1614 |
0.6723 |
C3 |
-0.2842 |
-0.6723 |
0.5931 |
|
0.5253 |
0.3957 |
-0.6723 |
C4 |
-0.0963 |
-1.5750 |
-0.3693 |
|
-0.3811 |
0.0214 |
-1.5750 |
F5 |
0.6379 |
2.7681 |
-0.3745 |
|
-0.2412 |
-0.6993 |
2.7681 |
F6 |
-0.6379 |
1.3560 |
-1.4374 |
|
-1.5350 |
0.3414 |
1.3560 |
F7 |
1.0300 |
1.0034 |
1.6627 |
|
1.8334 |
-0.6813 |
1.0034 |
F8 |
-1.0300 |
-1.0034 |
1.6627 |
|
1.4265 |
1.3382 |
-1.0034 |
F9 |
0.6379 |
-1.3560 |
-1.4374 |
|
-1.2831 |
-0.9092 |
-1.3560 |
F10 |
-0.6379 |
-2.7681 |
-0.3745 |
|
-0.4931 |
0.5513 |
-2.7681 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
C4 |
F5 |
F6 |
F7 |
F8 |
F9 |
F10 |
C1 |
|
1.3328 |
2.4741 |
3.1558 |
1.3103 |
1.3144 |
2.3082 |
3.4707 |
3.1662 |
4.4047 |
C2 |
1.3328 |
|
1.4598 |
2.4741 |
2.3353 |
2.3324 |
1.3454 |
2.3831 |
2.8917 |
3.6909 |
C3 |
2.4741 |
1.4598 |
|
1.3328 |
3.6909 |
2.8917 |
2.3831 |
1.3454 |
2.3324 |
2.3353 |
C4 |
3.1558 |
2.4741 |
1.3328 |
| 4.4047 |
3.1662 |
3.4707 |
2.3082 |
1.3144 |
1.3103 |
F5 |
1.3103 |
2.3353 |
3.6909 |
4.4047 |
| 2.1797 |
2.7237 |
4.5996 |
4.2588 |
5.6812 |
F6 |
1.3144 |
2.3324 |
2.8917 |
3.1662 |
2.1797 |
| 3.5379 |
3.9155 |
2.9971 |
4.2588 |
F7 |
2.3082 |
1.3454 |
2.3831 |
3.4707 |
2.7237 |
3.5379 |
| 2.8760 |
3.9155 |
4.5996 |
F8 |
3.4707 |
2.3831 |
1.3454 |
2.3082 |
4.5996 |
3.9155 |
2.8760 |
| 3.5379 |
2.7237 |
F9 |
3.1662 |
2.8917 |
2.3324 |
1.3144 |
4.2588 |
2.9971 |
3.9155 |
3.5379 |
| 2.1797 |
F10 |
4.4047 |
3.6909 |
2.3353 |
1.3103 |
5.6812 |
4.2588 |
4.5996 |
2.7237 |
2.1797 |
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Maximum atom distance is 5.6812Å
between atoms F5 and F10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
124.677 |
|
C1 |
C2 |
F7 |
119.049 |
C2 |
C1 |
F5 |
124.147 |
|
C2 |
C1 |
F6 |
123.550 |
C2 |
C3 |
C4 |
124.677 |
|
C2 |
C3 |
F8 |
116.266 |
C3 |
C2 |
F7 |
116.266 |
|
C3 |
C4 |
F9 |
123.550 |
C3 |
C4 |
F10 |
124.147 |
|
C4 |
C3 |
F8 |
119.049 |
F5 |
C1 |
F6 |
112.291 |
|
F9 |
C4 |
F10 |
112.291 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.