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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
HF/6-311G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.0239 |
1.4062 |
0.0000 |
|
1.3912 |
-0.2062 |
0.0000 |
C2 |
-0.4955 |
0.1870 |
0.0000 |
|
0.1211 |
-0.5156 |
0.0000 |
C3 |
0.2781 |
-1.0931 |
0.0000 |
|
-1.0478 |
0.4177 |
0.0000 |
F4 |
-0.7811 |
2.4468 |
0.0000 |
|
2.3247 |
-1.0922 |
0.0000 |
F5 |
1.2218 |
1.7254 |
0.0000 |
|
1.8694 |
0.9875 |
0.0000 |
F6 |
-1.8025 |
-0.0037 |
0.0000 |
|
-0.2377 |
-1.7868 |
0.0000 |
F7 |
1.5705 |
-0.8822 |
0.0000 |
|
-0.6709 |
1.6717 |
0.0000 |
F8 |
-0.0239 |
-1.8098 |
1.0588 |
|
-1.7976 |
0.2113 |
1.0588 |
F9 |
-0.0239 |
-1.8098 |
-1.0588 |
|
-1.7976 |
0.2113 |
-1.0588 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
F4 |
F5 |
F6 |
F7 |
F8 |
F9 |
C1 |
|
1.3072 |
2.5176 |
1.2869 |
1.2859 |
2.2697 |
2.7891 |
3.3859 |
3.3859 |
C2 |
1.3072 |
|
1.4957 |
2.2778 |
2.3055 |
1.3209 |
2.3262 |
2.3089 |
2.3089 |
C3 |
2.5176 |
1.4957 |
| 3.6950 |
2.9723 |
2.3486 |
1.3095 |
1.3137 |
1.3137 |
F4 |
1.2869 |
2.2778 |
3.6950 |
| 2.1289 |
2.6549 |
4.0758 |
4.4512 |
4.4512 |
F5 |
1.2859 |
2.3055 |
2.9723 |
2.1289 |
| 3.4837 |
2.6308 |
3.8949 |
3.8949 |
F6 |
2.2697 |
1.3209 |
2.3486 |
2.6549 |
3.4837 |
| 3.4855 |
2.7471 |
2.7471 |
F7 |
2.7891 |
2.3262 |
1.3095 |
4.0758 |
2.6308 |
3.4855 |
| 2.1268 |
2.1268 |
F8 |
3.3859 |
2.3089 |
1.3137 |
4.4512 |
3.8949 |
2.7471 |
2.1268 |
| 2.1176 |
F9 |
3.3859 |
2.3089 |
1.3137 |
4.4512 |
3.8949 |
2.7471 |
2.1268 |
2.1176 |
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Maximum atom distance is 4.4512Å
between atoms F4 and F8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
127.710 |
|
C1 |
C2 |
F6 |
119.449 |
C2 |
C1 |
F4 |
122.809 |
|
C2 |
C1 |
F5 |
125.518 |
C2 |
C3 |
F7 |
111.874 |
|
C2 |
C3 |
F8 |
110.367 |
C2 |
C3 |
F9 |
110.367 |
|
C3 |
C2 |
F6 |
112.841 |
F4 |
C1 |
F5 |
111.673 |
|
F7 |
C3 |
F8 |
108.345 |
F7 |
C3 |
F9 |
108.345 |
|
F8 |
C3 |
F8 |
0.000 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.