|
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
M06-2X/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0222 |
1.4159 |
0.0000 |
|
1.4015 |
-0.2025 |
0.0000 |
| C2 |
-0.5063 |
0.1800 |
0.0000 |
|
0.1140 |
-0.5251 |
0.0000 |
| C3 |
0.2773 |
-1.0975 |
0.0000 |
|
-1.0532 |
0.4149 |
0.0000 |
| F4 |
-0.7966 |
2.4731 |
0.0000 |
|
2.3513 |
-1.1054 |
0.0000 |
| F5 |
1.2475 |
1.7336 |
0.0000 |
|
1.8785 |
1.0162 |
0.0000 |
| F6 |
-1.8303 |
-0.0063 |
0.0000 |
|
-0.2397 |
-1.8145 |
0.0000 |
| F7 |
1.5912 |
-0.8653 |
0.0000 |
|
-0.6553 |
1.6886 |
0.0000 |
| F8 |
-0.0222 |
-1.8337 |
1.0778 |
|
-1.8215 |
0.2118 |
1.0778 |
| F9 |
-0.0222 |
-1.8337 |
-1.0778 |
|
-1.8215 |
0.2118 |
-1.0778 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
F4 |
F5 |
F6 |
F7 |
F8 |
F9 |
| C1 |
|
1.3273 |
2.5312 |
1.3104 |
1.3088 |
2.3004 |
2.7941 |
3.4236 |
3.4236 |
| C2 |
1.3273 |
|
1.4987 |
2.3113 |
2.3429 |
1.3370 |
2.3435 |
2.3347 |
2.3347 |
| C3 |
2.5312 |
1.4987 |
| 3.7285 |
2.9927 |
2.3732 |
1.3343 |
1.3391 |
1.3391 |
| F4 |
1.3104 |
2.3113 |
3.7285 |
| 2.1737 |
2.6862 |
4.1044 |
4.5066 |
4.5066 |
| F5 |
1.3088 |
2.3429 |
2.9927 |
2.1737 |
| 3.5355 |
2.6215 |
3.9369 |
3.9369 |
| F6 |
2.3004 |
1.3370 |
2.3732 |
2.6862 |
3.5355 |
| 3.5276 |
2.7874 |
2.7874 |
| F7 |
2.7941 |
2.3435 |
1.3343 |
4.1044 |
2.6215 |
3.5276 |
| 2.1685 |
2.1685 |
| F8 |
3.4236 |
2.3347 |
1.3391 |
4.5066 |
3.9369 |
2.7874 |
2.1685 |
| 2.1556 |
| F9 |
3.4236 |
2.3347 |
1.3391 |
4.5066 |
3.9369 |
2.7874 |
2.1685 |
2.1556 |
|
Maximum atom distance is 4.5066Å
between atoms F4 and F8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
127.086 |
|
C1 |
C2 |
F6 |
119.403 |
|
C2 |
C1 |
F4 |
122.384 |
|
C2 |
C1 |
F5 |
125.439 |
|
C2 |
C3 |
F7 |
111.500 |
|
C2 |
C3 |
F8 |
110.592 |
|
C2 |
C3 |
F9 |
110.592 |
|
C3 |
C2 |
F6 |
113.511 |
|
F4 |
C1 |
F5 |
112.177 |
|
F7 |
C3 |
F8 |
108.413 |
|
F7 |
C3 |
F9 |
108.413 |
|
F8 |
C3 |
F8 |
0.000 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.