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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
B2PLYP=FULLultrafine/TZVP
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.0236 |
1.4210 |
0.0000 |
|
1.4061 |
-0.2066 |
0.0000 |
C2 |
-0.4999 |
0.1813 |
0.0000 |
|
0.1154 |
-0.5191 |
0.0000 |
C3 |
0.2793 |
-1.0991 |
0.0000 |
|
-1.0539 |
0.4186 |
0.0000 |
F4 |
-0.8045 |
2.4746 |
0.0000 |
|
2.3503 |
-1.1167 |
0.0000 |
F5 |
1.2448 |
1.7473 |
0.0000 |
|
1.8931 |
1.0092 |
0.0000 |
F6 |
-1.8281 |
-0.0059 |
0.0000 |
|
-0.2415 |
-1.8121 |
0.0000 |
F7 |
1.5978 |
-0.8790 |
0.0000 |
|
-0.6658 |
1.6978 |
0.0000 |
F8 |
-0.0236 |
-1.8362 |
1.0808 |
|
-1.8240 |
0.2132 |
1.0808 |
F9 |
-0.0236 |
-1.8362 |
-1.0808 |
|
-1.8240 |
0.2132 |
-1.0808 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
F4 |
F5 |
F6 |
F7 |
F8 |
F9 |
C1 |
|
1.3280 |
2.5383 |
1.3114 |
1.3097 |
2.3005 |
2.8141 |
3.4319 |
3.4319 |
C2 |
1.3280 |
|
1.4989 |
2.3134 |
2.3443 |
1.3413 |
2.3504 |
2.3379 |
2.3379 |
C3 |
2.5383 |
1.4989 |
| 3.7344 |
3.0056 |
2.3740 |
1.3367 |
1.3429 |
1.3429 |
F4 |
1.3114 |
2.3134 |
3.7344 |
| 2.1745 |
2.6835 |
4.1253 |
4.5124 |
4.5124 |
F5 |
1.3097 |
2.3443 |
3.0056 |
2.1745 |
| 3.5378 |
2.6499 |
3.9520 |
3.9520 |
F6 |
2.3005 |
1.3413 |
2.3740 |
2.6835 |
3.5378 |
| 3.5354 |
2.7882 |
2.7882 |
F7 |
2.8141 |
2.3504 |
1.3367 |
4.1253 |
2.6499 |
3.5354 |
| 2.1711 |
2.1711 |
F8 |
3.4319 |
2.3379 |
1.3429 |
4.5124 |
3.9520 |
2.7882 |
2.1711 |
| 2.1616 |
F9 |
3.4319 |
2.3379 |
1.3429 |
4.5124 |
3.9520 |
2.7882 |
2.1711 |
2.1616 |
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Maximum atom distance is 4.5124Å
between atoms F4 and F8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
127.663 |
|
C1 |
C2 |
F6 |
119.041 |
C2 |
C1 |
F4 |
122.443 |
|
C2 |
C1 |
F5 |
125.440 |
C2 |
C3 |
F7 |
111.846 |
|
C2 |
C3 |
F8 |
110.588 |
C2 |
C3 |
F9 |
110.588 |
|
C3 |
C2 |
F6 |
113.296 |
F4 |
C1 |
F5 |
112.117 |
|
F7 |
C3 |
F8 |
108.234 |
F7 |
C3 |
F9 |
108.234 |
|
F8 |
C3 |
F8 |
0.000 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.