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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
B3PW91/6-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0276 |
1.4205 |
0.0000 |
|
1.1299 |
0.8614 |
0.0000 |
| C2 |
-0.4944 |
0.1737 |
0.0000 |
|
0.4434 |
-0.2793 |
0.0000 |
| C3 |
0.2782 |
-1.0929 |
0.0000 |
|
-1.0290 |
-0.4615 |
0.0000 |
| F4 |
-0.8395 |
2.5001 |
0.0000 |
|
2.4802 |
0.8965 |
0.0000 |
| F5 |
1.2761 |
1.7688 |
0.0000 |
|
0.5923 |
2.0991 |
0.0000 |
| F6 |
-1.8568 |
-0.0224 |
0.0000 |
|
1.1366 |
-1.4684 |
0.0000 |
| F7 |
1.6380 |
-0.8634 |
0.0000 |
|
-1.6945 |
0.7463 |
0.0000 |
| F8 |
-0.0276 |
-1.8586 |
1.1118 |
|
-1.4387 |
-1.1770 |
1.1118 |
| F9 |
-0.0276 |
-1.8586 |
-1.1118 |
|
-1.4387 |
-1.1770 |
-1.1118 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
F4 |
F5 |
F6 |
F7 |
F8 |
F9 |
| C1 |
|
1.3314 |
2.5320 |
1.3507 |
1.3494 |
2.3298 |
2.8268 |
3.4625 |
3.4625 |
| C2 |
1.3314 |
|
1.4836 |
2.3518 |
2.3830 |
1.3764 |
2.3712 |
2.3631 |
2.3631 |
| C3 |
2.5320 |
1.4836 |
| 3.7628 |
3.0307 |
2.3883 |
1.3790 |
1.3842 |
1.3842 |
| F4 |
1.3507 |
2.3518 |
3.7628 |
| 2.2384 |
2.7199 |
4.1774 |
4.5709 |
4.5709 |
| F5 |
1.3494 |
2.3830 |
3.0307 |
2.2384 |
| 3.6088 |
2.6570 |
4.0117 |
4.0117 |
| F6 |
2.3298 |
1.3764 |
2.3883 |
2.7199 |
3.6088 |
| 3.5945 |
2.8202 |
2.8202 |
| F7 |
2.8268 |
2.3712 |
1.3790 |
4.1774 |
2.6570 |
3.5945 |
| 2.2362 |
2.2362 |
| F8 |
3.4625 |
2.3631 |
1.3842 |
4.5709 |
4.0117 |
2.8202 |
2.2362 |
| 2.2236 |
| F9 |
3.4625 |
2.3631 |
1.3842 |
4.5709 |
4.0117 |
2.8202 |
2.2362 |
2.2236 |
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Maximum atom distance is 4.5709Å
between atoms F4 and F8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
128.096 |
|
C1 |
C2 |
F6 |
118.715 |
|
C2 |
C1 |
F4 |
122.531 |
|
C2 |
C1 |
F5 |
125.479 |
|
C2 |
C3 |
F7 |
111.800 |
|
C2 |
C3 |
F8 |
110.929 |
|
C2 |
C3 |
F9 |
110.929 |
|
C3 |
C2 |
F6 |
113.189 |
|
F4 |
C1 |
F5 |
111.990 |
|
F7 |
C3 |
F8 |
108.053 |
|
F7 |
C3 |
F9 |
108.053 |
|
F8 |
C3 |
F8 |
0.000 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.