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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 |
-0.0292 |
1.4589 |
0.0000 |
|
1.4438 |
-0.2115 |
0.0000 |
C2 |
-0.5004 |
0.1815 |
0.0000 |
|
0.1174 |
-0.5191 |
0.0000 |
C3 |
0.2846 |
-1.1193 |
0.0000 |
|
-1.0749 |
0.4224 |
0.0000 |
F4 |
-0.8625 |
2.5617 |
0.0000 |
|
2.4336 |
-1.1763 |
0.0000 |
F5 |
1.3037 |
1.8207 |
0.0000 |
|
1.9696 |
1.0657 |
0.0000 |
F6 |
-1.8996 |
-0.0239 |
0.0000 |
|
-0.2614 |
-1.8817 |
0.0000 |
F7 |
1.6802 |
-0.9008 |
0.0000 |
|
-0.6835 |
1.7797 |
0.0000 |
F8 |
-0.0292 |
-1.9025 |
1.1397 |
|
-1.8912 |
0.2091 |
1.1397 |
F9 |
-0.0292 |
-1.9025 |
-1.1397 |
|
-1.8912 |
0.2091 |
-1.1397 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
F4 |
F5 |
F6 |
F7 |
F8 |
F9 |
C1 |
|
1.3616 |
2.5973 |
1.3822 |
1.3812 |
2.3869 |
2.9138 |
3.5494 |
3.5494 |
C2 |
1.3616 |
|
1.5193 |
2.4076 |
2.4376 |
1.4143 |
2.4343 |
2.4215 |
2.4215 |
C3 |
2.5973 |
1.5193 |
| 3.8556 |
3.1117 |
2.4435 |
1.4126 |
1.4180 |
1.4180 |
F4 |
1.3822 |
2.4076 |
3.8556 |
| 2.2895 |
2.7859 |
4.2958 |
4.6821 |
4.6821 |
F5 |
1.3812 |
2.4376 |
3.1117 |
2.2895 |
| 3.6965 |
2.7474 |
4.1156 |
4.1156 |
F6 |
2.3869 |
1.4143 |
2.4435 |
2.7859 |
3.6965 |
| 3.6856 |
2.8855 |
2.8855 |
F7 |
2.9138 |
2.4343 |
1.4126 |
4.2958 |
2.7474 |
3.6856 |
| 2.2857 |
2.2857 |
F8 |
3.5494 |
2.4215 |
1.4180 |
4.6821 |
4.1156 |
2.8855 |
2.2857 |
| 2.2793 |
F9 |
3.5494 |
2.4215 |
1.4180 |
4.6821 |
4.1156 |
2.8855 |
2.2857 |
2.2793 |
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Maximum atom distance is 4.6821Å
between atoms F4 and F8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
128.648 |
|
C1 |
C2 |
F6 |
118.595 |
C2 |
C1 |
F4 |
122.680 |
|
C2 |
C1 |
F5 |
125.432 |
C2 |
C3 |
F7 |
112.207 |
|
C2 |
C3 |
F8 |
111.013 |
C2 |
C3 |
F9 |
111.013 |
|
C3 |
C2 |
F6 |
112.757 |
F4 |
C1 |
F5 |
111.889 |
|
F7 |
C3 |
F8 |
107.702 |
F7 |
C3 |
F9 |
107.702 |
|
F8 |
C3 |
F8 |
0.000 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.