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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
HF/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0248 |
1.4077 |
0.0000 |
|
1.1241 |
0.8477 |
0.0000 |
| C2 |
-0.4937 |
0.1861 |
0.0000 |
|
0.4508 |
-0.2742 |
0.0000 |
| C3 |
0.2782 |
-1.0940 |
0.0000 |
|
-1.0331 |
-0.4549 |
0.0000 |
| F4 |
-0.7870 |
2.4522 |
0.0000 |
|
2.4164 |
0.8908 |
0.0000 |
| F5 |
1.2274 |
1.7268 |
0.0000 |
|
0.6040 |
2.0307 |
0.0000 |
| F6 |
-1.8058 |
-0.0059 |
0.0000 |
|
1.1079 |
-1.4260 |
0.0000 |
| F7 |
1.5752 |
-0.8804 |
0.0000 |
|
-1.6640 |
0.6984 |
0.0000 |
| F8 |
-0.0248 |
-1.8130 |
1.0621 |
|
-1.4128 |
-1.1365 |
1.0621 |
| F9 |
-0.0248 |
-1.8130 |
-1.0621 |
|
-1.4128 |
-1.1365 |
-1.0621 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
F4 |
F5 |
F6 |
F7 |
F8 |
F9 |
| C1 |
|
1.3085 |
2.5200 |
1.2930 |
1.2923 |
2.2738 |
2.7921 |
3.3913 |
3.3913 |
| C2 |
1.3085 |
|
1.4948 |
2.2850 |
2.3100 |
1.3260 |
2.3277 |
2.3118 |
2.3118 |
| C3 |
2.5200 |
1.4948 |
| 3.7027 |
2.9762 |
2.3509 |
1.3145 |
1.3179 |
1.3179 |
| F4 |
1.2930 |
2.2850 |
3.7027 |
| 2.1411 |
2.6608 |
4.0849 |
4.4610 |
4.4610 |
| F5 |
1.2923 |
2.3100 |
2.9762 |
2.1411 |
| 3.4932 |
2.6303 |
3.9021 |
3.9021 |
| F6 |
2.2738 |
1.3260 |
2.3509 |
2.6608 |
3.4932 |
| 3.4923 |
2.7505 |
2.7505 |
| F7 |
2.7921 |
2.3277 |
1.3145 |
4.0849 |
2.6303 |
3.4923 |
| 2.1349 |
2.1349 |
| F8 |
3.3913 |
2.3118 |
1.3179 |
4.4610 |
3.9021 |
2.7505 |
2.1349 |
| 2.1242 |
| F9 |
3.3913 |
2.3118 |
1.3179 |
4.4610 |
3.9021 |
2.7505 |
2.1349 |
2.1242 |
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Maximum atom distance is 4.4610Å
between atoms F4 and F8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
127.910 |
|
C1 |
C2 |
F6 |
119.324 |
|
C2 |
C1 |
F4 |
122.881 |
|
C2 |
C1 |
F5 |
125.296 |
|
C2 |
C3 |
F7 |
111.742 |
|
C2 |
C3 |
F8 |
110.395 |
|
C2 |
C3 |
F9 |
110.395 |
|
C3 |
C2 |
F6 |
112.766 |
|
F4 |
C1 |
F5 |
111.823 |
|
F7 |
C3 |
F8 |
108.391 |
|
F7 |
C3 |
F9 |
108.391 |
|
F8 |
C3 |
F8 |
0.000 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.