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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/6-31G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.0244 |
1.4191 |
0.0000 |
|
1.4040 |
-0.2078 |
0.0000 |
C2 |
-0.5005 |
0.1767 |
0.0000 |
|
0.1105 |
-0.5192 |
0.0000 |
C3 |
0.2801 |
-1.0992 |
0.0000 |
|
-1.0537 |
0.4200 |
0.0000 |
F4 |
-0.8091 |
2.4808 |
0.0000 |
|
2.3553 |
-1.1234 |
0.0000 |
F5 |
1.2553 |
1.7401 |
0.0000 |
|
1.8879 |
1.0196 |
0.0000 |
F6 |
-1.8349 |
-0.0177 |
0.0000 |
|
-0.2550 |
-1.8172 |
0.0000 |
F7 |
1.6006 |
-0.8686 |
0.0000 |
|
-0.6541 |
1.6996 |
0.0000 |
F8 |
-0.0244 |
-1.8329 |
1.0839 |
|
-1.8206 |
0.2130 |
1.0839 |
F9 |
-0.0244 |
-1.8329 |
-1.0839 |
|
-1.8206 |
0.2130 |
-1.0839 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
F4 |
F5 |
F6 |
F7 |
F8 |
F9 |
C1 |
|
1.3304 |
2.5366 |
1.3203 |
1.3194 |
2.3113 |
2.8060 |
3.4278 |
3.4278 |
C2 |
1.3304 |
|
1.4958 |
2.3247 |
2.3510 |
1.3485 |
2.3468 |
2.3324 |
2.3324 |
C3 |
2.5366 |
1.4958 |
| 3.7421 |
3.0021 |
2.3755 |
1.3405 |
1.3438 |
1.3438 |
F4 |
1.3203 |
2.3247 |
3.7421 |
| 2.1933 |
2.7009 |
4.1262 |
4.5165 |
4.5165 |
F5 |
1.3194 |
2.3510 |
3.0021 |
2.1933 |
| 3.5552 |
2.6314 |
3.9470 |
3.9470 |
F6 |
2.3113 |
1.3485 |
2.3755 |
2.7009 |
3.5552 |
| 3.5393 |
2.7835 |
2.7835 |
F7 |
2.8060 |
2.3468 |
1.3405 |
4.1262 |
2.6314 |
3.5393 |
| 2.1784 |
2.1784 |
F8 |
3.4278 |
2.3324 |
1.3438 |
4.5165 |
3.9470 |
2.7835 |
2.1784 |
| 2.1678 |
F9 |
3.4278 |
2.3324 |
1.3438 |
4.5165 |
3.9470 |
2.7835 |
2.1784 |
2.1678 |
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Maximum atom distance is 4.5165Å
between atoms F4 and F8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
127.571 |
|
C1 |
C2 |
F6 |
119.260 |
C2 |
C1 |
F4 |
122.563 |
|
C2 |
C1 |
F5 |
125.052 |
C2 |
C3 |
F7 |
111.552 |
|
C2 |
C3 |
F8 |
110.333 |
C2 |
C3 |
F9 |
110.333 |
|
C3 |
C2 |
F6 |
113.169 |
F4 |
C1 |
F5 |
112.385 |
|
F7 |
C3 |
F8 |
108.489 |
F7 |
C3 |
F9 |
108.489 |
|
F8 |
C3 |
F8 |
0.000 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.