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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
B3LYP/STO-3G
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
1.0084 |
1.0401 |
0.0000 |
|
1.1605 |
0.8671 |
0.0000 |
C2 |
-0.2821 |
0.5649 |
0.0000 |
|
0.5242 |
-0.3520 |
0.0000 |
C3 |
-0.6126 |
-0.9932 |
0.0000 |
|
-1.0633 |
-0.4806 |
0.0000 |
F4 |
1.3293 |
2.3753 |
0.0000 |
|
2.5258 |
1.0148 |
0.0000 |
F5 |
2.1200 |
0.2373 |
0.0000 |
|
0.5063 |
2.0723 |
0.0000 |
F6 |
-1.3652 |
1.4188 |
0.0000 |
|
1.2326 |
-1.5354 |
0.0000 |
F7 |
0.5707 |
-1.7491 |
0.0000 |
|
-1.6618 |
0.7896 |
0.0000 |
F8 |
-1.3652 |
-1.3451 |
1.1353 |
|
-1.5085 |
-1.1821 |
1.1353 |
F9 |
-1.3652 |
-1.3451 |
-1.1353 |
|
-1.5085 |
-1.1821 |
-1.1353 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
F4 |
F5 |
F6 |
F7 |
F8 |
F9 |
C1 |
|
1.3752 |
2.6003 |
1.3733 |
1.3712 |
2.4036 |
2.8234 |
3.5513 |
3.5513 |
C2 |
1.3752 |
|
1.5927 |
2.4238 |
2.4244 |
1.3792 |
2.4661 |
2.4718 |
2.4718 |
C3 |
2.6003 |
1.5927 |
| 3.8881 |
2.9968 |
2.5267 |
1.4041 |
1.4069 |
1.4069 |
F4 |
1.3733 |
2.4238 |
3.8881 |
| 2.2796 |
2.8593 |
4.1937 |
4.7319 |
4.7319 |
F5 |
1.3712 |
2.4244 |
2.9968 |
2.2796 |
| 3.6801 |
2.5192 |
3.9925 |
3.9925 |
F6 |
2.4036 |
1.3792 |
2.5267 |
2.8593 |
3.6801 |
| 3.7126 |
2.9879 |
2.9879 |
F7 |
2.8234 |
2.4661 |
1.4041 |
4.1937 |
2.5192 |
3.7126 |
| 2.2804 |
2.2804 |
F8 |
3.5513 |
2.4718 |
1.4069 |
4.7319 |
3.9925 |
2.9879 |
2.2804 |
| 2.2707 |
F9 |
3.5513 |
2.4718 |
1.4069 |
4.7319 |
3.9925 |
2.9879 |
2.2804 |
2.2707 |
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Maximum atom distance is 4.7319Å
between atoms F4 and F8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
122.190 |
|
C1 |
C2 |
F6 |
121.531 |
C2 |
C1 |
F4 |
123.732 |
|
C2 |
C1 |
F5 |
123.946 |
C2 |
C3 |
F7 |
110.601 |
|
C2 |
C3 |
F8 |
110.834 |
C2 |
C3 |
F9 |
110.834 |
|
C3 |
C2 |
F6 |
116.278 |
F4 |
C1 |
F5 |
112.322 |
|
F7 |
C3 |
F8 |
108.432 |
F7 |
C3 |
F9 |
108.432 |
|
F8 |
C3 |
F8 |
0.000 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.