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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
MP2/CEP-121G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.0230 |
1.4346 |
0.0000 |
|
1.4193 |
-0.2107 |
0.0000 |
C2 |
-0.5080 |
0.1785 |
0.0000 |
|
0.1104 |
-0.5269 |
0.0000 |
C3 |
0.2801 |
-1.1097 |
0.0000 |
|
-1.0635 |
0.4230 |
0.0000 |
F4 |
-0.8078 |
2.5038 |
0.0000 |
|
2.3765 |
-1.1286 |
0.0000 |
F5 |
1.2615 |
1.7584 |
0.0000 |
|
1.9084 |
1.0204 |
0.0000 |
F6 |
-1.8497 |
-0.0094 |
0.0000 |
|
-0.2515 |
-1.8325 |
0.0000 |
F7 |
1.6094 |
-0.8809 |
0.0000 |
|
-0.6626 |
1.7109 |
0.0000 |
F8 |
-0.0230 |
-1.8538 |
1.0907 |
|
-1.8408 |
0.2198 |
1.0907 |
F9 |
-0.0230 |
-1.8538 |
-1.0907 |
|
-1.8408 |
0.2198 |
-1.0907 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
F4 |
F5 |
F6 |
F7 |
F8 |
F9 |
C1 |
|
1.3465 |
2.5623 |
1.3263 |
1.3247 |
2.3285 |
2.8331 |
3.4645 |
3.4645 |
C2 |
1.3465 |
|
1.5101 |
2.3446 |
2.3722 |
1.3548 |
2.3676 |
2.3568 |
2.3568 |
C3 |
2.5623 |
1.5101 |
| 3.7737 |
3.0313 |
2.3972 |
1.3488 |
1.3547 |
1.3547 |
F4 |
1.3263 |
2.3446 |
3.7737 |
| 2.1994 |
2.7207 |
4.1592 |
4.5600 |
4.5600 |
F5 |
1.3247 |
2.3722 |
3.0313 |
2.1994 |
| 3.5784 |
2.6621 |
3.9859 |
3.9859 |
F6 |
2.3285 |
1.3548 |
2.3972 |
2.7207 |
3.5784 |
| 3.5672 |
2.8156 |
2.8156 |
F7 |
2.8331 |
2.3676 |
1.3488 |
4.1592 |
2.6621 |
3.5672 |
| 2.1911 |
2.1911 |
F8 |
3.4645 |
2.3568 |
1.3547 |
4.5600 |
3.9859 |
2.8156 |
2.1911 |
| 2.1813 |
F9 |
3.4645 |
2.3568 |
1.3547 |
4.5600 |
3.9859 |
2.8156 |
2.1911 |
2.1813 |
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Maximum atom distance is 4.5600Å
between atoms F4 and F8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
127.434 |
|
C1 |
C2 |
F6 |
119.080 |
C2 |
C1 |
F4 |
122.615 |
|
C2 |
C1 |
F5 |
125.257 |
C2 |
C3 |
F7 |
111.691 |
|
C2 |
C3 |
F8 |
110.594 |
C2 |
C3 |
F9 |
110.594 |
|
C3 |
C2 |
F6 |
113.486 |
F4 |
C1 |
F5 |
112.128 |
|
F7 |
C3 |
F8 |
108.284 |
F7 |
C3 |
F9 |
108.284 |
|
F8 |
C3 |
F8 |
0.000 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.