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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
TPSSh/6-31+G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.0242 |
1.4282 |
0.0000 |
|
1.4132 |
-0.2076 |
0.0000 |
C2 |
-0.4989 |
0.1794 |
0.0000 |
|
0.1137 |
-0.5178 |
0.0000 |
C3 |
0.2789 |
-1.1024 |
0.0000 |
|
-1.0574 |
0.4184 |
0.0000 |
F4 |
-0.8137 |
2.4872 |
0.0000 |
|
2.3619 |
-1.1268 |
0.0000 |
F5 |
1.2522 |
1.7613 |
0.0000 |
|
1.9077 |
1.0153 |
0.0000 |
F6 |
-1.8357 |
-0.0050 |
0.0000 |
|
-0.2410 |
-1.8198 |
0.0000 |
F7 |
1.6082 |
-0.8804 |
0.0000 |
|
-0.6662 |
1.7081 |
0.0000 |
F8 |
-0.0242 |
-1.8500 |
1.0881 |
|
-1.8377 |
0.2139 |
1.0881 |
F9 |
-0.0242 |
-1.8500 |
-1.0881 |
|
-1.8377 |
0.2139 |
-1.0881 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
F4 |
F5 |
F6 |
F7 |
F8 |
F9 |
C1 |
|
1.3360 |
2.5487 |
1.3210 |
1.3192 |
2.3099 |
2.8274 |
3.4540 |
3.4540 |
C2 |
1.3360 |
|
1.4993 |
2.3292 |
2.3599 |
1.3494 |
2.3586 |
2.3511 |
2.3511 |
C3 |
2.5487 |
1.4993 |
| 3.7522 |
3.0246 |
2.3824 |
1.3477 |
1.3545 |
1.3545 |
F4 |
1.3210 |
2.3292 |
3.7522 |
| 2.1897 |
2.6937 |
4.1480 |
4.5408 |
4.5408 |
F5 |
1.3192 |
2.3599 |
3.0246 |
2.1897 |
| 3.5574 |
2.6656 |
3.9818 |
3.9818 |
F6 |
2.3099 |
1.3494 |
2.3824 |
2.6937 |
3.5574 |
| 3.5534 |
2.8053 |
2.8053 |
F7 |
2.8274 |
2.3586 |
1.3477 |
4.1480 |
2.6656 |
3.5534 |
| 2.1883 |
2.1883 |
F8 |
3.4540 |
2.3511 |
1.3545 |
4.5408 |
3.9818 |
2.8053 |
2.1883 |
| 2.1761 |
F9 |
3.4540 |
2.3511 |
1.3545 |
4.5408 |
3.9818 |
2.8053 |
2.1883 |
2.1761 |
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Maximum atom distance is 4.5408Å
between atoms F4 and F8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
127.934 |
|
C1 |
C2 |
F6 |
118.669 |
C2 |
C1 |
F4 |
122.481 |
|
C2 |
C1 |
F5 |
125.444 |
C2 |
C3 |
F7 |
111.767 |
|
C2 |
C3 |
F8 |
110.840 |
C2 |
C3 |
F9 |
110.840 |
|
C3 |
C2 |
F6 |
113.397 |
F4 |
C1 |
F5 |
112.074 |
|
F7 |
C3 |
F8 |
108.159 |
F7 |
C3 |
F9 |
108.159 |
|
F8 |
C3 |
F8 |
0.000 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.