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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 C3F6 (hexafluoropropene)
1A' CS
1910171554
InChI=1S/C3F6/c4-1(2(5)6)3(7,8)9 INChIKey=HCDGVLDPFQMKDK-UHFFFAOYSA-N
LSDA/6-31G
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.0235 |
1.4076 |
0.0000 |
|
1.1064 |
0.8705 |
0.0000 |
C2 |
-0.5062 |
0.1644 |
0.0000 |
|
0.4471 |
-0.2888 |
0.0000 |
C3 |
0.2716 |
-1.0800 |
0.0000 |
|
-1.0090 |
-0.4713 |
0.0000 |
F4 |
-0.8222 |
2.4868 |
0.0000 |
|
2.4475 |
0.9325 |
0.0000 |
F5 |
1.2782 |
1.7306 |
0.0000 |
|
0.5350 |
2.0839 |
0.0000 |
F6 |
-1.8574 |
-0.0273 |
0.0000 |
|
1.1516 |
-1.4576 |
0.0000 |
F7 |
1.6205 |
-0.8232 |
0.0000 |
|
-1.6616 |
0.7369 |
0.0000 |
F8 |
-0.0235 |
-1.8474 |
1.1054 |
|
-1.4178 |
-1.1847 |
1.1054 |
F9 |
-0.0235 |
-1.8474 |
-1.1054 |
|
-1.4178 |
-1.1847 |
-1.1054 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
F4 |
F5 |
F6 |
F7 |
F8 |
F9 |
C1 |
|
1.3336 |
2.5050 |
1.3426 |
1.3412 |
2.3285 |
2.7711 |
3.4376 |
3.4376 |
C2 |
1.3336 |
|
1.4675 |
2.3438 |
2.3743 |
1.3647 |
2.3449 |
2.3457 |
2.3457 |
C3 |
2.5050 |
1.4675 |
| 3.7307 |
2.9854 |
2.3750 |
1.3731 |
1.3777 |
1.3777 |
F4 |
1.3426 |
2.3438 |
3.7307 |
| 2.2324 |
2.7188 |
4.1137 |
4.5437 |
4.5437 |
F5 |
1.3412 |
2.3743 |
2.9854 |
2.2324 |
| 3.5948 |
2.5767 |
3.9647 |
3.9647 |
F6 |
2.3285 |
1.3647 |
2.3750 |
2.7188 |
3.5948 |
| 3.5678 |
2.8104 |
2.8104 |
F7 |
2.7711 |
2.3449 |
1.3731 |
4.1137 |
2.5767 |
3.5678 |
| 2.2302 |
2.2302 |
F8 |
3.4376 |
2.3457 |
1.3777 |
4.5437 |
3.9647 |
2.8104 |
2.2302 |
| 2.2108 |
F9 |
3.4376 |
2.3457 |
1.3777 |
4.5437 |
3.9647 |
2.8104 |
2.2302 |
2.2108 |
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Maximum atom distance is 4.5437Å
between atoms F4 and F8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
126.769 |
|
C1 |
C2 |
F6 |
119.296 |
C2 |
C1 |
F4 |
122.271 |
|
C2 |
C1 |
F5 |
125.160 |
C2 |
C3 |
F7 |
111.232 |
|
C2 |
C3 |
F8 |
111.028 |
C2 |
C3 |
F9 |
111.028 |
|
C3 |
C2 |
F6 |
113.935 |
F4 |
C1 |
F5 |
112.569 |
|
F7 |
C3 |
F8 |
108.336 |
F7 |
C3 |
F9 |
108.336 |
|
F8 |
C3 |
F8 |
0.000 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.