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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
B1B95/6-31G(2df,p)
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.0231 |
1.4117 |
0.0000 |
|
1.3971 |
-0.2043 |
0.0000 |
C2 |
-0.5069 |
0.1787 |
0.0000 |
|
0.1120 |
-0.5257 |
0.0000 |
C3 |
0.2779 |
-1.0913 |
0.0000 |
|
-1.0466 |
0.4159 |
0.0000 |
F4 |
-0.7856 |
2.4637 |
0.0000 |
|
2.3424 |
-1.0957 |
0.0000 |
F5 |
1.2370 |
1.7197 |
0.0000 |
|
1.8644 |
1.0058 |
0.0000 |
F6 |
-1.8189 |
-0.0107 |
0.0000 |
|
-0.2443 |
-1.8024 |
0.0000 |
F7 |
1.5816 |
-0.8630 |
0.0000 |
|
-0.6526 |
1.6794 |
0.0000 |
F8 |
-0.0231 |
-1.8212 |
1.0700 |
|
-1.8091 |
0.2112 |
1.0700 |
F9 |
-0.0231 |
-1.8212 |
-1.0700 |
|
-1.8091 |
0.2112 |
-1.0700 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
F4 |
F5 |
F6 |
F7 |
F8 |
F9 |
C1 |
|
1.3246 |
2.5211 |
1.2993 |
1.2972 |
2.2909 |
2.7837 |
3.4054 |
3.4054 |
C2 |
1.3246 |
|
1.4929 |
2.3020 |
2.3273 |
1.3255 |
2.3339 |
2.3192 |
2.3192 |
C3 |
2.5211 |
1.4929 |
| 3.7107 |
2.9701 |
2.3589 |
1.3235 |
1.3297 |
1.3297 |
F4 |
1.2993 |
2.3020 |
3.7107 |
| 2.1551 |
2.6815 |
4.0830 |
4.4819 |
4.4819 |
F5 |
1.2972 |
2.3273 |
2.9701 |
2.1551 |
| 3.5118 |
2.6055 |
3.9078 |
3.9078 |
F6 |
2.2909 |
1.3255 |
2.3589 |
2.6815 |
3.5118 |
| 3.5057 |
2.7655 |
2.7655 |
F7 |
2.7837 |
2.3339 |
1.3235 |
4.0830 |
2.6055 |
3.5057 |
| 2.1536 |
2.1536 |
F8 |
3.4054 |
2.3192 |
1.3297 |
4.4819 |
3.9078 |
2.7655 |
2.1536 |
| 2.1399 |
F9 |
3.4054 |
2.3192 |
1.3297 |
4.4819 |
3.9078 |
2.7655 |
2.1536 |
2.1399 |
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Maximum atom distance is 4.4819Å
between atoms F4 and F8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
126.858 |
|
C1 |
C2 |
F6 |
119.638 |
C2 |
C1 |
F4 |
122.638 |
|
C2 |
C1 |
F5 |
125.160 |
C2 |
C3 |
F7 |
111.781 |
|
C2 |
C3 |
F8 |
110.361 |
C2 |
C3 |
F9 |
110.361 |
|
C3 |
C2 |
F6 |
113.504 |
F4 |
C1 |
F5 |
112.202 |
|
F7 |
C3 |
F8 |
108.522 |
F7 |
C3 |
F9 |
108.522 |
|
F8 |
C3 |
F8 |
0.000 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.