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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/CEP-121G
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.5903 |
|
0.5903 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.3401 |
-0.2356 |
|
-0.2356 |
0.0000 |
1.3401 |
| C3 |
0.0000 |
-1.3401 |
-0.2356 |
|
-0.2356 |
0.0000 |
-1.3401 |
| F4 |
1.1414 |
0.0000 |
1.4116 |
|
1.4116 |
1.1414 |
0.0000 |
| F5 |
-1.1414 |
0.0000 |
1.4116 |
|
1.4116 |
-1.1414 |
0.0000 |
| F6 |
0.0000 |
2.4230 |
0.6378 |
|
0.6378 |
0.0000 |
2.4230 |
| F7 |
0.0000 |
-2.4230 |
0.6378 |
|
0.6378 |
0.0000 |
-2.4230 |
| F8 |
1.1315 |
1.4246 |
-1.0446 |
|
-1.0446 |
1.1315 |
1.4246 |
| F9 |
-1.1315 |
1.4246 |
-1.0446 |
|
-1.0446 |
-1.1315 |
1.4246 |
| F10 |
-1.1315 |
-1.4246 |
-1.0446 |
|
-1.0446 |
-1.1315 |
-1.4246 |
| F11 |
1.1315 |
-1.4246 |
-1.0446 |
|
-1.0446 |
1.1315 |
-1.4246 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
F4 |
F5 |
F6 |
F7 |
F8 |
F9 |
F10 |
F11 |
| C1 |
|
1.5742 |
1.5742 |
1.4062 |
1.4062 |
2.4234 |
2.4234 |
2.4459 |
2.4459 |
2.4459 |
2.4459 |
| C2 |
1.5742 |
| 2.6802 |
2.4108 |
2.4108 |
1.3912 |
3.8631 |
1.3935 |
1.3935 |
3.0949 |
3.0949 |
| C3 |
1.5742 |
2.6802 |
| 2.4108 |
2.4108 |
3.8631 |
1.3912 |
3.0949 |
3.0949 |
1.3935 |
1.3935 |
| F4 |
1.4062 |
2.4108 |
2.4108 |
| 2.2828 |
2.7879 |
2.7879 |
2.8394 |
3.6371 |
3.6371 |
2.8394 |
| F5 |
1.4062 |
2.4108 |
2.4108 |
2.2828 |
| 2.7879 |
2.7879 |
3.6371 |
2.8394 |
2.8394 |
3.6371 |
| F6 |
2.4234 |
1.3912 |
3.8631 |
2.7879 |
2.7879 |
| 4.8459 |
2.2600 |
2.2600 |
4.3491 |
4.3491 |
| F7 |
2.4234 |
3.8631 |
1.3912 |
2.7879 |
2.7879 |
4.8459 |
| 4.3491 |
4.3491 |
2.2600 |
2.2600 |
| F8 |
2.4459 |
1.3935 |
3.0949 |
2.8394 |
3.6371 |
2.2600 |
4.3491 |
| 2.2630 |
3.6386 |
2.8492 |
| F9 |
2.4459 |
1.3935 |
3.0949 |
3.6371 |
2.8394 |
2.2600 |
4.3491 |
2.2630 |
| 2.8492 |
3.6386 |
| F10 |
2.4459 |
3.0949 |
1.3935 |
3.6371 |
2.8394 |
4.3491 |
2.2600 |
3.6386 |
2.8492 |
| 2.2630 |
| F11 |
2.4459 |
3.0949 |
1.3935 |
2.8394 |
3.6371 |
4.3491 |
2.2600 |
2.8492 |
3.6386 |
2.2630 |
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Maximum atom distance is 4.8459Å
between atoms F6 and F7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F6 |
109.467 |
|
C1 |
C2 |
F8 |
110.866 |
|
C1 |
C2 |
F9 |
110.866 |
|
C1 |
C3 |
F7 |
109.467 |
|
C1 |
C3 |
F10 |
110.866 |
|
C1 |
C3 |
F11 |
110.866 |
|
C2 |
C1 |
C3 |
116.711 |
|
C2 |
C1 |
F4 |
107.844 |
|
C2 |
C1 |
F5 |
107.844 |
|
C3 |
C1 |
F4 |
107.844 |
|
C3 |
C1 |
F5 |
107.844 |
|
F4 |
C1 |
F5 |
108.526 |
|
F6 |
C2 |
F8 |
108.499 |
|
F6 |
C2 |
F9 |
108.499 |
|
F7 |
C3 |
F10 |
108.499 |
|
F7 |
C3 |
F11 |
108.499 |
|
F8 |
C2 |
F9 |
108.577 |
|
F10 |
C3 |
F11 |
108.577 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.