|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for C3F6 (hexafluoropropene)
1A' CS
1910171554
InChI=1S/C3F6/c4-1(2(5)6)3(7,8)9 INChIKey=HCDGVLDPFQMKDK-UHFFFAOYSA-N
B1B95/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.9796 |
1.0151 |
0.0000 |
|
1.1328 |
0.8407 |
0.0000 |
| C2 |
-0.2393 |
0.4852 |
0.0000 |
|
0.4503 |
-0.2998 |
0.0000 |
| C3 |
-0.5753 |
-0.9676 |
0.0000 |
|
-1.0336 |
-0.4458 |
0.0000 |
| F4 |
1.1841 |
2.3059 |
0.0000 |
|
2.4392 |
0.8772 |
0.0000 |
| F5 |
2.0980 |
0.3423 |
0.0000 |
|
0.6097 |
2.0364 |
0.0000 |
| F6 |
-1.3047 |
1.2891 |
0.0000 |
|
1.1103 |
-1.4599 |
0.0000 |
| F7 |
0.5220 |
-1.7228 |
0.0000 |
|
-1.6413 |
0.7395 |
0.0000 |
| F8 |
-1.3047 |
-1.2848 |
1.0751 |
|
-1.4421 |
-1.1283 |
1.0751 |
| F9 |
-1.3047 |
-1.2848 |
-1.0751 |
|
-1.4421 |
-1.1283 |
-1.0751 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
F4 |
F5 |
F6 |
F7 |
F8 |
F9 |
| C1 |
|
1.3290 |
2.5196 |
1.3069 |
1.3051 |
2.3006 |
2.7759 |
3.4151 |
3.4151 |
| C2 |
1.3290 |
|
1.4912 |
2.3110 |
2.3416 |
1.3347 |
2.3356 |
2.3289 |
2.3289 |
| C3 |
2.5196 |
1.4912 |
| 3.7164 |
2.9769 |
2.3716 |
1.3320 |
1.3373 |
1.3373 |
| F4 |
1.3069 |
2.3110 |
3.7164 |
| 2.1659 |
2.6885 |
4.0828 |
4.4992 |
4.4992 |
| F5 |
1.3051 |
2.3416 |
2.9769 |
2.1659 |
| 3.5319 |
2.5978 |
3.9219 |
3.9219 |
| F6 |
2.3006 |
1.3347 |
2.3716 |
2.6885 |
3.5319 |
| 3.5225 |
2.7894 |
2.7894 |
| F7 |
2.7759 |
2.3356 |
1.3320 |
4.0828 |
2.5978 |
3.5225 |
| 2.1643 |
2.1643 |
| F8 |
3.4151 |
2.3289 |
1.3373 |
4.4992 |
3.9219 |
2.7894 |
2.1643 |
| 2.1501 |
| F9 |
3.4151 |
2.3289 |
1.3373 |
4.4992 |
3.9219 |
2.7894 |
2.1643 |
2.1501 |
|
Maximum atom distance is 4.4992Å
between atoms F4 and F8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
126.519 |
|
C1 |
C2 |
F6 |
119.469 |
|
C2 |
C1 |
F4 |
122.499 |
|
C2 |
C1 |
F5 |
125.474 |
|
C2 |
C3 |
F7 |
111.518 |
|
C2 |
C3 |
F8 |
110.732 |
|
C2 |
C3 |
F9 |
110.732 |
|
C3 |
C2 |
F6 |
114.012 |
|
F4 |
C1 |
F5 |
112.028 |
|
F7 |
C3 |
F8 |
108.350 |
|
F7 |
C3 |
F9 |
108.350 |
|
F8 |
C3 |
F8 |
0.000 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.