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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 C6H6 (hexafluoropropene)
1A' CS
1910171554
InChI=1S/C3F6/c4-1(2(5)6)3(7,8)9 INChIKey=HCDGVLDPFQMKDK-UHFFFAOYSA-N
G3MP2
This model chemistry uses a geometry from
MP2=FULL/6-31G*
Point group is Cs
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| C1 |
-0.0236 |
1.4170 |
0.0000 |
| C2 |
-0.5014 |
0.1725 |
0.0000 |
| C3 |
0.2798 |
-1.0943 |
0.0000 |
| F4 |
-0.8112 |
2.4763 |
0.0000 |
| F5 |
1.2556 |
1.7372 |
0.0000 |
| F6 |
-1.8359 |
-0.0193 |
0.0000 |
| F7 |
1.6021 |
-0.8606 |
0.0000 |
| F8 |
-0.0236 |
-1.8319 |
1.0853 |
| F9 |
-0.0236 |
-1.8319 |
-1.0853 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
F4 |
F5 |
F6 |
F7 |
F8 |
F9 |
| C1 |
|
1.3330 |
2.5295 |
1.3200 |
1.3187 |
2.3124 |
2.7983 |
3.4254 |
3.4254 |
| C2 |
1.3330 |
|
1.4883 |
2.3246 |
2.3527 |
1.3482 |
2.3435 |
2.3289 |
2.3289 |
| C3 |
2.5295 |
1.4883 |
| 3.7336 |
2.9949 |
2.3731 |
1.3429 |
1.3469 |
1.3469 |
| F4 |
1.3200 |
2.3246 |
3.7336 |
| 2.1950 |
2.6978 |
4.1181 |
4.5121 |
4.5121 |
| F5 |
1.3187 |
2.3527 |
2.9949 |
2.1950 |
| 3.5556 |
2.6207 |
3.9436 |
3.9436 |
| F6 |
2.3124 |
1.3482 |
2.3731 |
2.6978 |
3.5556 |
| 3.5394 |
2.7835 |
2.7835 |
| F7 |
2.7983 |
2.3435 |
1.3429 |
4.1181 |
2.6207 |
3.5394 |
| 2.1828 |
2.1828 |
| F8 |
3.4254 |
2.3289 |
1.3469 |
4.5121 |
3.9436 |
2.7835 |
2.1828 |
| 2.1707 |
| F9 |
3.4254 |
2.3289 |
1.3469 |
4.5121 |
3.9436 |
2.7835 |
2.1828 |
2.1707 |
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Maximum atom distance is 4.5121Å
between atoms F4 and F8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.