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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
M06-2X/6-31G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.0217 |
1.4111 |
0.0000 |
|
1.3964 |
-0.2045 |
0.0000 |
C2 |
-0.5097 |
0.1783 |
0.0000 |
|
0.1107 |
-0.5285 |
0.0000 |
C3 |
0.2767 |
-1.0941 |
0.0000 |
|
-1.0490 |
0.4161 |
0.0000 |
F4 |
-0.7913 |
2.4708 |
0.0000 |
|
2.3474 |
-1.1049 |
0.0000 |
F5 |
1.2497 |
1.7186 |
0.0000 |
|
1.8661 |
1.0164 |
0.0000 |
F6 |
-1.8326 |
-0.0095 |
0.0000 |
|
-0.2469 |
-1.8159 |
0.0000 |
F7 |
1.5876 |
-0.8551 |
0.0000 |
|
-0.6421 |
1.6851 |
0.0000 |
F8 |
-0.0217 |
-1.8275 |
1.0762 |
|
-1.8149 |
0.2153 |
1.0762 |
F9 |
-0.0217 |
-1.8275 |
-1.0762 |
|
-1.8149 |
0.2153 |
-1.0762 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
F4 |
F5 |
F6 |
F7 |
F8 |
F9 |
C1 |
|
1.3259 |
2.5229 |
1.3097 |
1.3081 |
2.3016 |
2.7795 |
3.4127 |
3.4127 |
C2 |
1.3259 |
|
1.4957 |
2.3098 |
2.3384 |
1.3361 |
2.3381 |
2.3280 |
2.3280 |
C3 |
2.5229 |
1.4957 |
| 3.7214 |
2.9762 |
2.3718 |
1.3326 |
1.3361 |
1.3361 |
F4 |
1.3097 |
2.3098 |
3.7214 |
| 2.1752 |
2.6900 |
4.0892 |
4.4973 |
4.4973 |
F5 |
1.3081 |
2.3384 |
2.9762 |
2.1752 |
| 3.5336 |
2.5958 |
3.9178 |
3.9178 |
F6 |
2.3016 |
1.3361 |
2.3718 |
2.6900 |
3.5336 |
| 3.5232 |
2.7826 |
2.7826 |
F7 |
2.7795 |
2.3381 |
1.3326 |
4.0892 |
2.5958 |
3.5232 |
| 2.1665 |
2.1665 |
F8 |
3.4127 |
2.3280 |
1.3361 |
4.4973 |
3.9178 |
2.7826 |
2.1665 |
| 2.1524 |
F9 |
3.4127 |
2.3280 |
1.3361 |
4.4973 |
3.9178 |
2.7826 |
2.1665 |
2.1524 |
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Maximum atom distance is 4.4973Å
between atoms F4 and F8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
126.686 |
|
C1 |
C2 |
F6 |
119.672 |
C2 |
C1 |
F4 |
122.417 |
|
C2 |
C1 |
F5 |
125.192 |
C2 |
C3 |
F7 |
111.390 |
|
C2 |
C3 |
F8 |
110.459 |
C2 |
C3 |
F9 |
110.459 |
|
C3 |
C2 |
F6 |
113.642 |
F4 |
C1 |
F5 |
112.392 |
|
F7 |
C3 |
F8 |
108.551 |
F7 |
C3 |
F9 |
108.551 |
|
F8 |
C3 |
F8 |
0.000 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.