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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/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.0070 |
1.0432 |
0.0000 |
|
1.1635 |
0.8652 |
0.0000 |
| C2 |
-0.2753 |
0.5543 |
0.0000 |
|
0.5145 |
-0.3440 |
0.0000 |
| C3 |
-0.6068 |
-0.9960 |
0.0000 |
|
-1.0655 |
-0.4744 |
0.0000 |
| F4 |
1.3045 |
2.3796 |
0.0000 |
|
2.5270 |
0.9893 |
0.0000 |
| F5 |
2.1287 |
0.2629 |
0.0000 |
|
0.5332 |
2.0776 |
0.0000 |
| F6 |
-1.3603 |
1.3995 |
0.0000 |
|
1.2139 |
-1.5282 |
0.0000 |
| F7 |
0.5644 |
-1.7615 |
0.0000 |
|
-1.6748 |
0.7852 |
0.0000 |
| F8 |
-1.3603 |
-1.3407 |
1.1319 |
|
-1.5038 |
-1.1775 |
1.1319 |
| F9 |
-1.3603 |
-1.3407 |
-1.1319 |
|
-1.5038 |
-1.1775 |
-1.1319 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
F4 |
F5 |
F6 |
F7 |
F8 |
F9 |
| C1 |
|
1.3723 |
2.6006 |
1.3691 |
1.3665 |
2.3940 |
2.8395 |
3.5452 |
3.5452 |
| C2 |
1.3723 |
|
1.5854 |
2.4140 |
2.4216 |
1.3754 |
2.4633 |
2.4596 |
2.4596 |
| C3 |
2.6006 |
1.5854 |
| 3.8792 |
3.0114 |
2.5113 |
1.3992 |
1.4028 |
1.4028 |
| F4 |
1.3691 |
2.4140 |
3.8792 |
| 2.2715 |
2.8393 |
4.2067 |
4.7142 |
4.7142 |
| F5 |
1.3665 |
2.4216 |
3.0114 |
2.2715 |
| 3.6695 |
2.5584 |
4.0033 |
4.0033 |
| F6 |
2.3940 |
1.3754 |
2.5113 |
2.8393 |
3.6695 |
| 3.7009 |
2.9648 |
2.9648 |
| F7 |
2.8395 |
2.4633 |
1.3992 |
4.2067 |
2.5584 |
3.7009 |
| 2.2722 |
2.2722 |
| F8 |
3.5452 |
2.4596 |
1.4028 |
4.7142 |
4.0033 |
2.9648 |
2.2722 |
| 2.2639 |
| F9 |
3.5452 |
2.4596 |
1.4028 |
4.7142 |
4.0033 |
2.9648 |
2.2722 |
2.2639 |
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Maximum atom distance is 4.7142Å
between atoms F4 and F8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
122.945 |
|
C1 |
C2 |
F6 |
121.207 |
|
C2 |
C1 |
F4 |
123.426 |
|
C2 |
C1 |
F5 |
124.302 |
|
C2 |
C3 |
F7 |
111.096 |
|
C2 |
C3 |
F8 |
110.647 |
|
C2 |
C3 |
F9 |
110.647 |
|
C3 |
C2 |
F6 |
115.848 |
|
F4 |
C1 |
F5 |
112.273 |
|
F7 |
C3 |
F8 |
108.372 |
|
F7 |
C3 |
F9 |
108.372 |
|
F8 |
C3 |
F8 |
0.000 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.