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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 |
-0.0234 |
1.4198 |
0.0000 |
|
1.1267 |
0.8643 |
0.0000 |
| C2 |
-0.5038 |
0.1776 |
0.0000 |
|
0.4523 |
-0.2842 |
0.0000 |
| C3 |
0.2790 |
-1.0978 |
0.0000 |
|
-1.0334 |
-0.4639 |
0.0000 |
| F4 |
-0.8031 |
2.4764 |
0.0000 |
|
2.4390 |
0.9103 |
0.0000 |
| F5 |
1.2488 |
1.7380 |
0.0000 |
|
0.5851 |
2.0586 |
0.0000 |
| F6 |
-1.8309 |
-0.0084 |
0.0000 |
|
1.1315 |
-1.4394 |
0.0000 |
| F7 |
1.5974 |
-0.8684 |
0.0000 |
|
-1.6732 |
0.7115 |
0.0000 |
| F8 |
-0.0234 |
-1.8353 |
1.0811 |
|
-1.4231 |
-1.1592 |
1.0811 |
| F9 |
-0.0234 |
-1.8353 |
-1.0811 |
|
-1.4231 |
-1.1592 |
-1.0811 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
F4 |
F5 |
F6 |
F7 |
F8 |
F9 |
| C1 |
|
1.3319 |
2.5357 |
1.3131 |
1.3114 |
2.3037 |
2.8041 |
3.4300 |
3.4300 |
| C2 |
1.3319 |
|
1.4965 |
2.3182 |
2.3466 |
1.3401 |
2.3472 |
2.3348 |
2.3348 |
| C3 |
2.5357 |
1.4965 |
| 3.7344 |
2.9971 |
2.3745 |
1.3383 |
1.3431 |
1.3431 |
| F4 |
1.3131 |
2.3182 |
3.7344 |
| 2.1807 |
2.6890 |
4.1170 |
4.5130 |
4.5130 |
| F5 |
1.3114 |
2.3466 |
2.9971 |
2.1807 |
| 3.5405 |
2.6296 |
3.9441 |
3.9441 |
| F6 |
2.3037 |
1.3401 |
2.3745 |
2.6890 |
3.5405 |
| 3.5345 |
2.7881 |
2.7881 |
| F7 |
2.8041 |
2.3472 |
1.3383 |
4.1170 |
2.6296 |
3.5345 |
| 2.1750 |
2.1750 |
| F8 |
3.4300 |
2.3348 |
1.3431 |
4.5130 |
3.9441 |
2.7881 |
2.1750 |
| 2.1621 |
| F9 |
3.4300 |
2.3348 |
1.3431 |
4.5130 |
3.9441 |
2.7881 |
2.1750 |
2.1621 |
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Maximum atom distance is 4.5130Å
between atoms F4 and F8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
127.320 |
|
C1 |
C2 |
F6 |
119.124 |
|
C2 |
C1 |
F4 |
122.431 |
|
C2 |
C1 |
F5 |
125.184 |
|
C2 |
C3 |
F7 |
111.666 |
|
C2 |
C3 |
F8 |
110.502 |
|
C2 |
C3 |
F9 |
110.502 |
|
C3 |
C2 |
F6 |
113.557 |
|
F4 |
C1 |
F5 |
112.385 |
|
F7 |
C3 |
F8 |
108.416 |
|
F7 |
C3 |
F9 |
108.416 |
|
F8 |
C3 |
F8 |
0.000 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.