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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 CF3OF (Trifluoromethylhypofluorite)
1A' CS
1910171554
InChI=1S/CF4O/c2-1(3,4)6-5 INChIKey=SMBZJSVIKJMSFP-UHFFFAOYSA-N
MP2/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3218 |
0.2000 |
0.0000 |
|
0.3788 |
-0.0100 |
0.0000 |
| O2 |
-1.0627 |
0.3413 |
0.0000 |
|
-0.6996 |
0.8697 |
0.0000 |
| F3 |
-1.5458 |
-1.0116 |
0.0000 |
|
-1.8473 |
0.0057 |
0.0000 |
| F4 |
0.7586 |
1.4524 |
0.0000 |
|
1.4326 |
0.7955 |
0.0000 |
| F5 |
0.7586 |
-0.4388 |
1.0779 |
|
0.3921 |
-0.7838 |
1.0779 |
| F6 |
0.7586 |
-0.4388 |
-1.0779 |
|
0.3921 |
-0.7838 |
-1.0779 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
F3 |
F4 |
F5 |
F6 |
| C1 |
|
1.3917 |
2.2262 |
1.3264 |
1.3269 |
1.3269 |
| O2 |
1.3917 |
|
1.4365 |
2.1335 |
2.2556 |
2.2556 |
| F3 |
2.2262 |
1.4365 |
| 3.3737 |
2.6077 |
2.6077 |
| F4 |
1.3264 |
2.1335 |
3.3737 |
| 2.1768 |
2.1768 |
| F5 |
1.3269 |
2.2556 |
2.6077 |
2.1768 |
| 2.1557 |
| F6 |
1.3269 |
2.2556 |
2.6077 |
2.1768 |
2.1557 |
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Maximum atom distance is 3.3737Å
between atoms F3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
F3 |
103.824 |
|
O2 |
C1 |
F4 |
103.401 |
|
O2 |
C1 |
F5 |
112.110 |
|
O2 |
C1 |
F6 |
112.110 |
|
F4 |
C1 |
F5 |
110.254 |
|
F4 |
C1 |
F6 |
110.254 |
|
F5 |
C1 |
F6 |
108.643 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.