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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
B1B95/6-31G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.0228 |
1.4131 |
0.0000 |
|
1.3983 |
-0.2057 |
0.0000 |
C2 |
-0.5039 |
0.1768 |
0.0000 |
|
0.1100 |
-0.5226 |
0.0000 |
C3 |
0.2773 |
-1.0934 |
0.0000 |
|
-1.0482 |
0.4165 |
0.0000 |
F4 |
-0.7970 |
2.4676 |
0.0000 |
|
2.3436 |
-1.1099 |
0.0000 |
F5 |
1.2458 |
1.7257 |
0.0000 |
|
1.8726 |
1.0118 |
0.0000 |
F6 |
-1.8262 |
-0.0081 |
0.0000 |
|
-0.2446 |
-1.8098 |
0.0000 |
F7 |
1.5893 |
-0.8606 |
0.0000 |
|
-0.6474 |
1.6873 |
0.0000 |
F8 |
-0.0228 |
-1.8279 |
1.0763 |
|
-1.8154 |
0.2142 |
1.0763 |
F9 |
-0.0228 |
-1.8279 |
-1.0763 |
|
-1.8154 |
0.2142 |
-1.0763 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
F4 |
F5 |
F6 |
F7 |
F8 |
F9 |
C1 |
|
1.3266 |
2.5244 |
1.3082 |
1.3066 |
2.2961 |
2.7872 |
3.4150 |
3.4150 |
C2 |
1.3266 |
|
1.4911 |
2.3095 |
2.3368 |
1.3352 |
2.3361 |
2.3256 |
2.3256 |
C3 |
2.5244 |
1.4911 |
| 3.7195 |
2.9808 |
2.3669 |
1.3325 |
1.3371 |
1.3371 |
F4 |
1.3082 |
2.3095 |
3.7195 |
| 2.1734 |
2.6812 |
4.0952 |
4.4954 |
4.4954 |
F5 |
1.3066 |
2.3368 |
2.9808 |
2.1734 |
| 3.5276 |
2.6090 |
3.9237 |
3.9237 |
F6 |
2.2961 |
1.3352 |
2.3669 |
2.6812 |
3.5276 |
| 3.5203 |
2.7789 |
2.7789 |
F7 |
2.7872 |
2.3361 |
1.3325 |
4.0952 |
2.6090 |
3.5203 |
| 2.1663 |
2.1663 |
F8 |
3.4150 |
2.3256 |
1.3371 |
4.4954 |
3.9237 |
2.7789 |
2.1663 |
| 2.1525 |
F9 |
3.4150 |
2.3256 |
1.3371 |
4.4954 |
3.9237 |
2.7789 |
2.1663 |
2.1525 |
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Maximum atom distance is 4.4954Å
between atoms F4 and F8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
127.145 |
|
C1 |
C2 |
F6 |
119.222 |
C2 |
C1 |
F4 |
122.454 |
|
C2 |
C1 |
F5 |
125.104 |
C2 |
C3 |
F7 |
111.531 |
|
C2 |
C3 |
F8 |
110.509 |
C2 |
C3 |
F9 |
110.509 |
|
C3 |
C2 |
F6 |
113.633 |
F4 |
C1 |
F5 |
112.442 |
|
F7 |
C3 |
F8 |
108.477 |
F7 |
C3 |
F9 |
108.477 |
|
F8 |
C3 |
F8 |
0.000 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.