|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for C4F6 (perfluorobutadiene)
1Ag C2H
1910171554
InChI=1S/C4F6/c5-1(3(7)8)2(6)4(9)10 INChIKey=LGPPATCNSOSOQH-UHFFFAOYSA-N
B3LYPultrafine/6-31G*
Point group is C2h
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.1554 |
1.8581 |
0.0000 |
|
1.8263 |
0.3759 |
0.0000 |
C2 |
0.4666 |
0.5556 |
0.0000 |
|
0.4960 |
0.5296 |
0.0000 |
C3 |
-0.4666 |
-0.5556 |
0.0000 |
|
-0.4960 |
-0.5296 |
0.0000 |
C4 |
-0.1554 |
-1.8581 |
0.0000 |
|
-1.8263 |
-0.3759 |
0.0000 |
F5 |
1.0728 |
2.8086 |
0.0000 |
|
2.6606 |
1.4001 |
0.0000 |
F6 |
-1.0728 |
2.3395 |
0.0000 |
|
2.4508 |
-0.7861 |
0.0000 |
F7 |
1.7744 |
0.2251 |
0.0000 |
|
0.0119 |
1.7885 |
0.0000 |
F8 |
-1.7744 |
-0.2251 |
0.0000 |
|
-0.0119 |
-1.7885 |
0.0000 |
F9 |
1.0728 |
-2.3395 |
0.0000 |
|
-2.4508 |
0.7861 |
0.0000 |
F10 |
-1.0728 |
-2.8086 |
0.0000 |
|
-2.6606 |
-1.4001 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
C4 |
F5 |
F6 |
F7 |
F8 |
F9 |
F10 |
C1 |
|
1.3392 |
2.4926 |
3.7292 |
1.3210 |
1.3192 |
2.2995 |
2.8397 |
4.2967 |
4.8256 |
C2 |
1.3392 |
|
1.4511 |
2.4926 |
2.3331 |
2.3563 |
1.3488 |
2.3731 |
2.9579 |
3.6996 |
C3 |
2.4926 |
1.4511 |
|
1.3392 |
3.6996 |
2.9579 |
2.3731 |
1.3488 |
2.3563 |
2.3331 |
C4 |
3.7292 |
2.4926 |
1.3392 |
| 4.8256 |
4.2967 |
2.8397 |
2.2995 |
1.3192 |
1.3210 |
F5 |
1.3210 |
2.3331 |
3.6996 |
4.8256 |
| 2.1963 |
2.6770 |
4.1605 |
5.1481 |
6.0130 |
F6 |
1.3192 |
2.3563 |
2.9579 |
4.2967 |
2.1963 |
| 3.5464 |
2.6589 |
5.1476 |
5.1481 |
F7 |
2.2995 |
1.3488 |
2.3731 |
2.8397 |
2.6770 |
3.5464 |
| 3.5772 |
2.6589 |
4.1605 |
F8 |
2.8397 |
2.3731 |
1.3488 |
2.2995 |
4.1605 |
2.6589 |
3.5772 |
| 3.5464 |
2.6770 |
F9 |
4.2967 |
2.9579 |
2.3563 |
1.3192 |
5.1481 |
5.1476 |
2.6589 |
3.5464 |
| 2.1963 |
F10 |
4.8256 |
3.6996 |
2.3331 |
1.3210 |
6.0130 |
5.1481 |
4.1605 |
2.6770 |
2.1963 |
|
Maximum atom distance is 6.0130Å
between atoms F5 and F10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
126.536 |
|
C1 |
C2 |
F7 |
117.618 |
C2 |
C1 |
F5 |
122.576 |
|
C2 |
C1 |
F6 |
124.841 |
C2 |
C3 |
C4 |
126.536 |
|
C2 |
C3 |
F8 |
115.846 |
C3 |
C2 |
F7 |
115.846 |
|
C3 |
C4 |
F9 |
124.841 |
C3 |
C4 |
F10 |
122.576 |
|
C4 |
C3 |
F8 |
117.618 |
F5 |
C1 |
F6 |
112.583 |
|
F9 |
C4 |
F10 |
112.583 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.