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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
MP3/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0231 |
1.4190 |
0.0000 |
|
1.4043 |
-0.2055 |
0.0000 |
| C2 |
-0.5016 |
0.1827 |
0.0000 |
|
0.1166 |
-0.5209 |
0.0000 |
| C3 |
0.2797 |
-1.1013 |
0.0000 |
|
-1.0562 |
0.4191 |
0.0000 |
| F4 |
-0.7962 |
2.4708 |
0.0000 |
|
2.3478 |
-1.1074 |
0.0000 |
| F5 |
1.2408 |
1.7398 |
0.0000 |
|
1.8849 |
1.0066 |
0.0000 |
| F6 |
-1.8229 |
-0.0048 |
0.0000 |
|
-0.2392 |
-1.8071 |
0.0000 |
| F7 |
1.5878 |
-0.8820 |
0.0000 |
|
-0.6704 |
1.6881 |
0.0000 |
| F8 |
-0.0231 |
-1.8287 |
1.0737 |
|
-1.8165 |
0.2123 |
1.0737 |
| F9 |
-0.0231 |
-1.8287 |
-1.0737 |
|
-1.8165 |
0.2123 |
-1.0737 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
F4 |
F5 |
F6 |
F7 |
F8 |
F9 |
| C1 |
|
1.3257 |
2.5385 |
1.3053 |
1.3040 |
2.2948 |
2.8089 |
3.4206 |
3.4206 |
| C2 |
1.3257 |
|
1.5030 |
2.3070 |
2.3367 |
1.3345 |
2.3450 |
2.3297 |
2.3297 |
| C3 |
2.5385 |
1.5030 |
| 3.7306 |
2.9992 |
2.3714 |
1.3263 |
1.3318 |
1.3318 |
| F4 |
1.3053 |
2.3070 |
3.7306 |
| 2.1641 |
2.6800 |
4.1139 |
4.4984 |
4.4984 |
| F5 |
1.3040 |
2.3367 |
2.9992 |
2.1641 |
| 3.5255 |
2.6446 |
3.9350 |
3.9350 |
| F6 |
2.2948 |
1.3345 |
2.3714 |
2.6800 |
3.5255 |
| 3.5217 |
2.7783 |
2.7783 |
| F7 |
2.8089 |
2.3450 |
1.3263 |
4.1139 |
2.6446 |
3.5217 |
| 2.1551 |
2.1551 |
| F8 |
3.4206 |
2.3297 |
1.3318 |
4.4984 |
3.9350 |
2.7783 |
2.1551 |
| 2.1474 |
| F9 |
3.4206 |
2.3297 |
1.3318 |
4.4984 |
3.9350 |
2.7783 |
2.1551 |
2.1474 |
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Maximum atom distance is 4.4984Å
between atoms F4 and F8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
127.522 |
|
C1 |
C2 |
F6 |
119.231 |
|
C2 |
C1 |
F4 |
122.527 |
|
C2 |
C1 |
F5 |
125.396 |
|
C2 |
C3 |
F7 |
111.803 |
|
C2 |
C3 |
F8 |
110.388 |
|
C2 |
C3 |
F9 |
110.388 |
|
C3 |
C2 |
F6 |
113.246 |
|
F4 |
C1 |
F5 |
112.077 |
|
F7 |
C3 |
F8 |
108.337 |
|
F7 |
C3 |
F9 |
108.337 |
|
F8 |
C3 |
F8 |
0.000 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.