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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
B97D3/cc-pVTZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.0251 |
1.4320 |
0.0000 |
|
1.4169 |
-0.2088 |
0.0000 |
C2 |
-0.4984 |
0.1806 |
0.0000 |
|
0.1151 |
-0.5174 |
0.0000 |
C3 |
0.2836 |
-1.1044 |
0.0000 |
|
-1.0588 |
0.4230 |
0.0000 |
F4 |
-0.8173 |
2.4873 |
0.0000 |
|
2.3618 |
-1.1299 |
0.0000 |
F5 |
1.2471 |
1.7701 |
0.0000 |
|
1.9156 |
1.0095 |
0.0000 |
F6 |
-1.8323 |
-0.0085 |
0.0000 |
|
-0.2437 |
-1.8161 |
0.0000 |
F7 |
1.6128 |
-0.8905 |
0.0000 |
|
-0.6761 |
1.7138 |
0.0000 |
F8 |
-0.0251 |
-1.8486 |
1.0891 |
|
-1.8365 |
0.2124 |
1.0891 |
F9 |
-0.0251 |
-1.8486 |
-1.0891 |
|
-1.8365 |
0.2124 |
-1.0891 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
F4 |
F5 |
F6 |
F7 |
F8 |
F9 |
C1 |
|
1.3379 |
2.5551 |
1.3195 |
1.3164 |
2.3110 |
2.8420 |
3.4566 |
3.4566 |
C2 |
1.3379 |
|
1.5042 |
2.3286 |
2.3608 |
1.3473 |
2.3673 |
2.3511 |
2.3511 |
C3 |
2.5551 |
1.5042 |
| 3.7566 |
3.0317 |
2.3829 |
1.3463 |
1.3547 |
1.3547 |
F4 |
1.3195 |
2.3286 |
3.7566 |
| 2.1854 |
2.6943 |
4.1611 |
4.5402 |
4.5402 |
F5 |
1.3164 |
2.3608 |
3.0317 |
2.1854 |
| 3.5561 |
2.6857 |
3.9875 |
3.9875 |
F6 |
2.3110 |
1.3473 |
2.3829 |
2.6943 |
3.5561 |
| 3.5562 |
2.7997 |
2.7997 |
F7 |
2.8420 |
2.3673 |
1.3463 |
4.1611 |
2.6857 |
3.5562 |
| 2.1879 |
2.1879 |
F8 |
3.4566 |
2.3511 |
1.3547 |
4.5402 |
3.9875 |
2.7997 |
2.1879 |
| 2.1782 |
F9 |
3.4566 |
2.3511 |
1.3547 |
4.5402 |
3.9875 |
2.7997 |
2.1879 |
2.1782 |
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Maximum atom distance is 4.5402Å
between atoms F4 and F8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
127.962 |
|
C1 |
C2 |
F6 |
118.784 |
C2 |
C1 |
F4 |
122.390 |
|
C2 |
C1 |
F5 |
125.600 |
C2 |
C3 |
F7 |
112.182 |
|
C2 |
C3 |
F8 |
110.538 |
C2 |
C3 |
F9 |
110.538 |
|
C3 |
C2 |
F6 |
113.254 |
F4 |
C1 |
F5 |
112.010 |
|
F7 |
C3 |
F8 |
108.195 |
F7 |
C3 |
F9 |
108.195 |
|
F8 |
C3 |
F8 |
0.000 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.