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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/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.9838 |
1.0187 |
0.0000 |
|
1.1368 |
0.8447 |
0.0000 |
| C2 |
-0.2609 |
0.5482 |
0.0000 |
|
0.5101 |
-0.3293 |
0.0000 |
| C3 |
-0.5973 |
-0.9762 |
0.0000 |
|
-1.0449 |
-0.4668 |
0.0000 |
| F4 |
1.2857 |
2.3334 |
0.0000 |
|
2.4794 |
0.9749 |
0.0000 |
| F5 |
2.0892 |
0.2482 |
0.0000 |
|
0.5149 |
2.0399 |
0.0000 |
| F6 |
-1.3351 |
1.3851 |
0.0000 |
|
1.2019 |
-1.5022 |
0.0000 |
| F7 |
0.5465 |
-1.7331 |
0.0000 |
|
-1.6484 |
0.7649 |
0.0000 |
| F8 |
-1.3351 |
-1.3138 |
1.1094 |
|
-1.4746 |
-1.1550 |
1.1094 |
| F9 |
-1.3351 |
-1.3138 |
-1.1094 |
|
-1.4746 |
-1.1550 |
-1.1094 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
F4 |
F5 |
F6 |
F7 |
F8 |
F9 |
| C1 |
|
1.3307 |
2.5455 |
1.3490 |
1.3474 |
2.3477 |
2.7863 |
3.4711 |
3.4711 |
| C2 |
1.3307 |
|
1.5610 |
2.3620 |
2.3692 |
1.3617 |
2.4200 |
2.4190 |
2.4190 |
| C3 |
2.5455 |
1.5610 |
| 3.8078 |
2.9524 |
2.4739 |
1.3716 |
1.3744 |
1.3744 |
| F4 |
1.3490 |
2.3620 |
3.8078 |
| 2.2346 |
2.7871 |
4.1331 |
4.6262 |
4.6262 |
| F5 |
1.3474 |
2.3692 |
2.9524 |
2.2346 |
| 3.6081 |
2.5111 |
3.9238 |
3.9238 |
| F6 |
2.3477 |
1.3617 |
2.4739 |
2.7871 |
3.6081 |
| 3.6419 |
2.9180 |
2.9180 |
| F7 |
2.7863 |
2.4200 |
1.3716 |
4.1331 |
2.5111 |
3.6419 |
| 2.2242 |
2.2242 |
| F8 |
3.4711 |
2.4190 |
1.3744 |
4.6262 |
3.9238 |
2.9180 |
2.2242 |
| 2.2187 |
| F9 |
3.4711 |
2.4190 |
1.3744 |
4.6262 |
3.9238 |
2.9180 |
2.2242 |
2.2187 |
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Maximum atom distance is 4.6262Å
between atoms F4 and F8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
123.149 |
|
C1 |
C2 |
F6 |
121.372 |
|
C2 |
C1 |
F4 |
123.636 |
|
C2 |
C1 |
F5 |
124.420 |
|
C2 |
C3 |
F7 |
111.049 |
|
C2 |
C3 |
F8 |
110.827 |
|
C2 |
C3 |
F9 |
110.827 |
|
C3 |
C2 |
F6 |
115.480 |
|
F4 |
C1 |
F5 |
111.944 |
|
F7 |
C3 |
F8 |
108.186 |
|
F7 |
C3 |
F9 |
108.186 |
|
F8 |
C3 |
F8 |
0.000 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.