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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
CCSD(T)=FULL/cc-pVDZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.0219 |
1.4271 |
0.0000 |
|
1.4126 |
-0.2045 |
0.0000 |
C2 |
-0.5104 |
0.1751 |
0.0000 |
|
0.1082 |
-0.5287 |
0.0000 |
C3 |
0.2802 |
-1.1043 |
0.0000 |
|
-1.0594 |
0.4194 |
0.0000 |
F4 |
-0.7989 |
2.4918 |
0.0000 |
|
2.3690 |
-1.1115 |
0.0000 |
F5 |
1.2561 |
1.7433 |
0.0000 |
|
1.8899 |
1.0225 |
0.0000 |
F6 |
-1.8436 |
-0.0162 |
0.0000 |
|
-0.2523 |
-1.8263 |
0.0000 |
F7 |
1.5982 |
-0.8707 |
0.0000 |
|
-0.6588 |
1.6965 |
0.0000 |
F8 |
-0.0219 |
-1.8401 |
1.0825 |
|
-1.8277 |
0.2140 |
1.0825 |
F9 |
-0.0219 |
-1.8401 |
-1.0825 |
|
-1.8277 |
0.2140 |
-1.0825 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
F4 |
F5 |
F6 |
F7 |
F8 |
F9 |
C1 |
|
1.3440 |
2.5494 |
1.3181 |
1.3166 |
2.3242 |
2.8115 |
3.4418 |
3.4418 |
C2 |
1.3440 |
|
1.5040 |
2.3347 |
2.3623 |
1.3468 |
2.3537 |
2.3391 |
2.3391 |
C3 |
2.5494 |
1.5040 |
| 3.7546 |
3.0103 |
2.3863 |
1.3385 |
1.3432 |
1.3432 |
F4 |
1.3181 |
2.3347 |
3.7546 |
| 2.1871 |
2.7169 |
4.1295 |
4.5322 |
4.5322 |
F5 |
1.3166 |
2.3623 |
3.0103 |
2.1871 |
| 3.5643 |
2.6364 |
3.9555 |
3.9555 |
F6 |
2.3242 |
1.3468 |
2.3863 |
2.7169 |
3.5643 |
| 3.5462 |
2.7958 |
2.7958 |
F7 |
2.8115 |
2.3537 |
1.3385 |
4.1295 |
2.6364 |
3.5462 |
| 2.1762 |
2.1762 |
F8 |
3.4418 |
2.3391 |
1.3432 |
4.5322 |
3.9555 |
2.7958 |
2.1762 |
| 2.1650 |
F9 |
3.4418 |
2.3391 |
1.3432 |
4.5322 |
3.9555 |
2.7958 |
2.1762 |
2.1650 |
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Maximum atom distance is 4.5322Å
between atoms F4 and F8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
126.969 |
|
C1 |
C2 |
F6 |
119.483 |
C2 |
C1 |
F4 |
122.561 |
|
C2 |
C1 |
F5 |
125.214 |
C2 |
C3 |
F7 |
111.664 |
|
C2 |
C3 |
F8 |
110.347 |
C2 |
C3 |
F9 |
110.347 |
|
C3 |
C2 |
F6 |
113.548 |
F4 |
C1 |
F5 |
112.225 |
|
F7 |
C3 |
F8 |
108.483 |
F7 |
C3 |
F9 |
108.483 |
|
F8 |
C3 |
F8 |
0.000 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.