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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 C3F8 (perfluoropropane)
1A1 C2V
1910171554
InChI=1S/C3F8/c4-1(5,2(6,7)8)3(9,10)11 INChIKey=QYSGYZVSCZSLHT-UHFFFAOYSA-N
QCISD/cc-pVDZ
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.0000 |
0.5907 |
|
0.5907 |
0.0000 |
0.0000 |
C2 |
0.0000 |
1.3045 |
-0.2346 |
|
-0.2346 |
0.0000 |
1.3045 |
C3 |
0.0000 |
-1.3045 |
-0.2346 |
|
-0.2346 |
0.0000 |
-1.3045 |
F4 |
1.1003 |
0.0000 |
1.3708 |
|
1.3708 |
1.1003 |
0.0000 |
F5 |
-1.1003 |
0.0000 |
1.3708 |
|
1.3708 |
-1.1003 |
0.0000 |
F6 |
0.0000 |
2.3438 |
0.6007 |
|
0.6007 |
0.0000 |
2.3438 |
F7 |
0.0000 |
-2.3438 |
0.6007 |
|
0.6007 |
0.0000 |
-2.3438 |
F8 |
1.0863 |
1.3683 |
-1.0060 |
|
-1.0060 |
1.0863 |
1.3683 |
F9 |
-1.0863 |
1.3683 |
-1.0060 |
|
-1.0060 |
-1.0863 |
1.3683 |
F10 |
-1.0863 |
-1.3683 |
-1.0060 |
|
-1.0060 |
-1.0863 |
-1.3683 |
F11 |
1.0863 |
-1.3683 |
-1.0060 |
|
-1.0060 |
1.0863 |
-1.3683 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
F4 |
F5 |
F6 |
F7 |
F8 |
F9 |
F10 |
F11 |
C1 |
|
1.5437 |
1.5437 |
1.3488 |
1.3488 |
2.3439 |
2.3439 |
2.3668 |
2.3668 |
2.3668 |
2.3668 |
C2 |
1.5437 |
| 2.6090 |
2.3430 |
2.3430 |
1.3334 |
3.7427 |
1.3339 |
1.3339 |
2.9865 |
2.9865 |
C3 |
1.5437 |
2.6090 |
| 2.3430 |
2.3430 |
3.7427 |
1.3334 |
2.9865 |
2.9865 |
1.3339 |
1.3339 |
F4 |
1.3488 |
2.3430 |
2.3430 |
| 2.2006 |
2.7014 |
2.7014 |
2.7426 |
3.5076 |
3.5076 |
2.7426 |
F5 |
1.3488 |
2.3430 |
2.3430 |
2.2006 |
| 2.7014 |
2.7014 |
3.5076 |
2.7426 |
2.7426 |
3.5076 |
F6 |
2.3439 |
1.3334 |
3.7427 |
2.7014 |
2.7014 |
| 4.6877 |
2.1710 |
2.1710 |
4.1883 |
4.1883 |
F7 |
2.3439 |
3.7427 |
1.3334 |
2.7014 |
2.7014 |
4.6877 |
| 4.1883 |
4.1883 |
2.1710 |
2.1710 |
F8 |
2.3668 |
1.3339 |
2.9865 |
2.7426 |
3.5076 |
2.1710 |
4.1883 |
| 2.1727 |
3.4942 |
2.7366 |
F9 |
2.3668 |
1.3339 |
2.9865 |
3.5076 |
2.7426 |
2.1710 |
4.1883 |
2.1727 |
| 2.7366 |
3.4942 |
F10 |
2.3668 |
2.9865 |
1.3339 |
3.5076 |
2.7426 |
4.1883 |
2.1710 |
3.4942 |
2.7366 |
| 2.1727 |
F11 |
2.3668 |
2.9865 |
1.3339 |
2.7426 |
3.5076 |
4.1883 |
2.1710 |
2.7366 |
3.4942 |
2.1727 |
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Maximum atom distance is 4.6877Å
between atoms F6 and F7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
F6 |
108.892 |
|
C1 |
C2 |
F8 |
110.463 |
C1 |
C2 |
F9 |
110.463 |
|
C1 |
C3 |
F7 |
108.892 |
C1 |
C3 |
F10 |
110.463 |
|
C1 |
C3 |
F11 |
110.463 |
C2 |
C1 |
C3 |
115.360 |
|
C2 |
C1 |
F4 |
108.013 |
C2 |
C1 |
F5 |
108.013 |
|
C3 |
C1 |
F4 |
108.013 |
C3 |
C1 |
F5 |
108.013 |
|
F4 |
C1 |
F5 |
109.325 |
F6 |
C2 |
F8 |
108.966 |
|
F6 |
C2 |
F9 |
108.966 |
F7 |
C3 |
F10 |
108.966 |
|
F7 |
C3 |
F11 |
108.966 |
F8 |
C2 |
F9 |
109.058 |
|
F10 |
C3 |
F11 |
109.058 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.