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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
CCSD(T)/6-31G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.0238 |
1.4226 |
0.0000 |
|
1.4077 |
-0.2070 |
0.0000 |
C2 |
-0.5036 |
0.1745 |
0.0000 |
|
0.1081 |
-0.5219 |
0.0000 |
C3 |
0.2803 |
-1.1004 |
0.0000 |
|
-1.0551 |
0.4198 |
0.0000 |
F4 |
-0.8108 |
2.4871 |
0.0000 |
|
2.3618 |
-1.1247 |
0.0000 |
F5 |
1.2601 |
1.7412 |
0.0000 |
|
1.8891 |
1.0252 |
0.0000 |
F6 |
-1.8407 |
-0.0191 |
0.0000 |
|
-0.2562 |
-1.8229 |
0.0000 |
F7 |
1.6039 |
-0.8661 |
0.0000 |
|
-0.6521 |
1.7022 |
0.0000 |
F8 |
-0.0238 |
-1.8371 |
1.0867 |
|
-1.8248 |
0.2132 |
1.0867 |
F9 |
-0.0238 |
-1.8371 |
-1.0867 |
|
-1.8248 |
0.2132 |
-1.0867 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
F4 |
F5 |
F6 |
F7 |
F8 |
F9 |
C1 |
|
1.3372 |
2.5412 |
1.3238 |
1.3229 |
2.3194 |
2.8085 |
3.4360 |
3.4360 |
C2 |
1.3372 |
|
1.4966 |
2.3329 |
2.3591 |
1.3511 |
2.3504 |
2.3361 |
2.3361 |
C3 |
2.5412 |
1.4966 |
| 3.7497 |
3.0057 |
2.3807 |
1.3442 |
1.3476 |
1.3476 |
F4 |
1.3238 |
2.3329 |
3.7497 |
| 2.2012 |
2.7096 |
4.1321 |
4.5275 |
4.5275 |
F5 |
1.3229 |
2.3591 |
3.0057 |
2.2012 |
| 3.5657 |
2.6298 |
3.9539 |
3.9539 |
F6 |
2.3194 |
1.3511 |
2.3807 |
2.7096 |
3.5657 |
| 3.5472 |
2.7905 |
2.7905 |
F7 |
2.8085 |
2.3504 |
1.3442 |
4.1321 |
2.6298 |
3.5472 |
| 2.1848 |
2.1848 |
F8 |
3.4360 |
2.3361 |
1.3476 |
4.5275 |
3.9539 |
2.7905 |
2.1848 |
| 2.1734 |
F9 |
3.4360 |
2.3361 |
1.3476 |
4.5275 |
3.9539 |
2.7905 |
2.1848 |
2.1734 |
|
Maximum atom distance is 4.5275Å
between atoms F4 and F8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
127.389 |
|
C1 |
C2 |
F6 |
119.263 |
C2 |
C1 |
F4 |
122.498 |
|
C2 |
C1 |
F5 |
124.960 |
C2 |
C3 |
F7 |
111.548 |
|
C2 |
C3 |
F8 |
110.333 |
C2 |
C3 |
F9 |
110.333 |
|
C3 |
C2 |
F6 |
113.348 |
F4 |
C1 |
F5 |
112.542 |
|
F7 |
C3 |
F8 |
108.512 |
F7 |
C3 |
F9 |
108.512 |
|
F8 |
C3 |
F8 |
0.000 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.