|
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
PBEPBEultrafine/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0240 |
1.4297 |
0.0000 |
|
1.4151 |
-0.2050 |
0.0000 |
| C2 |
-0.5029 |
0.1781 |
0.0000 |
|
0.1130 |
-0.5214 |
0.0000 |
| C3 |
0.2813 |
-1.1020 |
0.0000 |
|
-1.0574 |
0.4187 |
0.0000 |
| F4 |
-0.8136 |
2.4891 |
0.0000 |
|
2.3659 |
-1.1225 |
0.0000 |
| F5 |
1.2521 |
1.7614 |
0.0000 |
|
1.9059 |
1.0187 |
0.0000 |
| F6 |
-1.8382 |
-0.0089 |
0.0000 |
|
-0.2418 |
-1.8223 |
0.0000 |
| F7 |
1.6116 |
-0.8790 |
0.0000 |
|
-0.6677 |
1.7100 |
0.0000 |
| F8 |
-0.0240 |
-1.8499 |
1.0899 |
|
-1.8380 |
0.2106 |
1.0899 |
| F9 |
-0.0240 |
-1.8499 |
-1.0899 |
|
-1.8380 |
0.2106 |
-1.0899 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
F4 |
F5 |
F6 |
F7 |
F8 |
F9 |
| C1 |
|
1.3400 |
2.5500 |
1.3213 |
1.3185 |
2.3153 |
2.8294 |
3.4559 |
3.4559 |
| C2 |
1.3400 |
|
1.5012 |
2.3317 |
2.3636 |
1.3483 |
2.3640 |
2.3516 |
2.3516 |
| C3 |
2.5500 |
1.5012 |
| 3.7543 |
3.0234 |
2.3848 |
1.3488 |
1.3567 |
1.3567 |
| F4 |
1.3213 |
2.3317 |
3.7543 |
| 2.1901 |
2.6999 |
4.1504 |
4.5429 |
4.5429 |
| F5 |
1.3185 |
2.3636 |
3.0234 |
2.1901 |
| 3.5614 |
2.6648 |
3.9822 |
3.9822 |
| F6 |
2.3153 |
1.3483 |
2.3848 |
2.6999 |
3.5614 |
| 3.5578 |
2.8051 |
2.8051 |
| F7 |
2.8294 |
2.3640 |
1.3488 |
4.1504 |
2.6648 |
3.5578 |
| 2.1922 |
2.1922 |
| F8 |
3.4559 |
2.3516 |
1.3567 |
4.5429 |
3.9822 |
2.8051 |
2.1922 |
| 2.1798 |
| F9 |
3.4559 |
2.3516 |
1.3567 |
4.5429 |
3.9822 |
2.8051 |
2.1922 |
2.1798 |
|
Maximum atom distance is 4.5429Å
between atoms F4 and F8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
127.569 |
|
C1 |
C2 |
F6 |
118.911 |
|
C2 |
C1 |
F4 |
122.366 |
|
C2 |
C1 |
F5 |
125.510 |
|
C2 |
C3 |
F7 |
111.978 |
|
C2 |
C3 |
F8 |
110.641 |
|
C2 |
C3 |
F9 |
110.641 |
|
C3 |
C2 |
F6 |
113.520 |
|
F4 |
C1 |
F5 |
112.124 |
|
F7 |
C3 |
F8 |
108.246 |
|
F7 |
C3 |
F9 |
108.246 |
|
F8 |
C3 |
F8 |
0.000 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.