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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 C3F8 (perfluoropropane)
1A1 C2V
1910171554
InChI=1S/C3F8/c4-1(5,2(6,7)8)3(9,10)11 INChIKey=QYSGYZVSCZSLHT-UHFFFAOYSA-N
B3LYP/cc-pVTZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.5902 |
|
0.5902 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.3183 |
-0.2362 |
|
-0.2362 |
0.0000 |
1.3183 |
| C3 |
0.0000 |
-1.3183 |
-0.2362 |
|
-0.2362 |
0.0000 |
-1.3183 |
| F4 |
1.0976 |
0.0000 |
1.3710 |
|
1.3710 |
1.0976 |
0.0000 |
| F5 |
-1.0976 |
0.0000 |
1.3710 |
|
1.3710 |
-1.0976 |
0.0000 |
| F6 |
0.0000 |
2.3532 |
0.6052 |
|
0.6052 |
0.0000 |
2.3532 |
| F7 |
0.0000 |
-2.3532 |
0.6052 |
|
0.6052 |
0.0000 |
-2.3532 |
| F8 |
1.0860 |
1.3919 |
-1.0077 |
|
-1.0077 |
1.0860 |
1.3919 |
| F9 |
-1.0860 |
1.3919 |
-1.0077 |
|
-1.0077 |
-1.0860 |
1.3919 |
| F10 |
-1.0860 |
-1.3919 |
-1.0077 |
|
-1.0077 |
-1.0860 |
-1.3919 |
| F11 |
1.0860 |
-1.3919 |
-1.0077 |
|
-1.0077 |
1.0860 |
-1.3919 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
F4 |
F5 |
F6 |
F7 |
F8 |
F9 |
F10 |
F11 |
| C1 |
|
1.5559 |
1.5559 |
1.3470 |
1.3470 |
2.3533 |
2.3533 |
2.3812 |
2.3812 |
2.3812 |
2.3812 |
| C2 |
1.5559 |
| 2.6366 |
2.3507 |
2.3507 |
1.3338 |
3.7667 |
1.3342 |
1.3342 |
3.0198 |
3.0198 |
| C3 |
1.5559 |
2.6366 |
| 2.3507 |
2.3507 |
3.7667 |
1.3338 |
3.0198 |
3.0198 |
1.3342 |
1.3342 |
| F4 |
1.3470 |
2.3507 |
2.3507 |
| 2.1951 |
2.7072 |
2.7072 |
2.7561 |
3.5162 |
3.5162 |
2.7561 |
| F5 |
1.3470 |
2.3507 |
2.3507 |
2.1951 |
| 2.7072 |
2.7072 |
3.5162 |
2.7561 |
2.7561 |
3.5162 |
| F6 |
2.3533 |
1.3338 |
3.7667 |
2.7072 |
2.7072 |
| 4.7065 |
2.1691 |
2.1691 |
4.2198 |
4.2198 |
| F7 |
2.3533 |
3.7667 |
1.3338 |
2.7072 |
2.7072 |
4.7065 |
| 4.2198 |
4.2198 |
2.1691 |
2.1691 |
| F8 |
2.3812 |
1.3342 |
3.0198 |
2.7561 |
3.5162 |
2.1691 |
4.2198 |
| 2.1719 |
3.5308 |
2.7837 |
| F9 |
2.3812 |
1.3342 |
3.0198 |
3.5162 |
2.7561 |
2.1691 |
4.2198 |
2.1719 |
| 2.7837 |
3.5308 |
| F10 |
2.3812 |
3.0198 |
1.3342 |
3.5162 |
2.7561 |
4.2198 |
2.1691 |
3.5308 |
2.7837 |
| 2.1719 |
| F11 |
2.3812 |
3.0198 |
1.3342 |
2.7561 |
3.5162 |
4.2198 |
2.1691 |
2.7837 |
3.5308 |
2.1719 |
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Maximum atom distance is 4.7065Å
between atoms F6 and F7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F6 |
108.806 |
|
C1 |
C2 |
F8 |
110.725 |
|
C1 |
C2 |
F9 |
110.725 |
|
C1 |
C3 |
F7 |
108.806 |
|
C1 |
C3 |
F10 |
110.725 |
|
C1 |
C3 |
F11 |
110.725 |
|
C2 |
C1 |
C3 |
115.834 |
|
C2 |
C1 |
F4 |
107.933 |
|
C2 |
C1 |
F5 |
107.933 |
|
C3 |
C1 |
F4 |
107.933 |
|
C3 |
C1 |
F5 |
107.933 |
|
F4 |
C1 |
F5 |
109.143 |
|
F6 |
C2 |
F8 |
108.784 |
|
F6 |
C2 |
F9 |
108.784 |
|
F7 |
C3 |
F10 |
108.784 |
|
F7 |
C3 |
F11 |
108.784 |
|
F8 |
C2 |
F9 |
108.971 |
|
F10 |
C3 |
F11 |
108.971 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.