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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for C3F8 (perfluoropropane)
1A1 C2V
1910171554
InChI=1S/C3F8/c4-1(5,2(6,7)8)3(9,10)11 INChIKey=QYSGYZVSCZSLHT-UHFFFAOYSA-N
HF/3-21G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.5899 |
|
0.5899 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.2667 |
-0.2264 |
|
-0.2264 |
0.0000 |
1.2667 |
| C3 |
0.0000 |
-1.2667 |
-0.2264 |
|
-0.2264 |
0.0000 |
-1.2667 |
| F4 |
1.1094 |
0.0000 |
1.3698 |
|
1.3698 |
1.1094 |
0.0000 |
| F5 |
-1.1094 |
0.0000 |
1.3698 |
|
1.3698 |
-1.1094 |
0.0000 |
| F6 |
0.0000 |
2.3260 |
0.5902 |
|
0.5902 |
0.0000 |
2.3260 |
| F7 |
0.0000 |
-2.3260 |
0.5902 |
|
0.5902 |
0.0000 |
-2.3260 |
| F8 |
1.0889 |
1.3131 |
-1.0028 |
|
-1.0028 |
1.0889 |
1.3131 |
| F9 |
-1.0889 |
1.3131 |
-1.0028 |
|
-1.0028 |
-1.0889 |
1.3131 |
| F10 |
-1.0889 |
-1.3131 |
-1.0028 |
|
-1.0028 |
-1.0889 |
-1.3131 |
| F11 |
1.0889 |
-1.3131 |
-1.0028 |
|
-1.0028 |
1.0889 |
-1.3131 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
F4 |
F5 |
F6 |
F7 |
F8 |
F9 |
F10 |
F11 |
| C1 |
|
1.5070 |
1.5070 |
1.3561 |
1.3561 |
2.3260 |
2.3260 |
2.3339 |
2.3339 |
2.3339 |
2.3339 |
| C2 |
1.5070 |
| 2.5333 |
2.3202 |
2.3202 |
1.3376 |
3.6843 |
1.3381 |
1.3381 |
2.9058 |
2.9058 |
| C3 |
1.5070 |
2.5333 |
| 2.3202 |
2.3202 |
3.6843 |
1.3376 |
2.9058 |
2.9058 |
1.3381 |
1.3381 |
| F4 |
1.3561 |
2.3202 |
2.3202 |
| 2.2188 |
2.6924 |
2.6924 |
2.7119 |
3.4909 |
3.4909 |
2.7119 |
| F5 |
1.3561 |
2.3202 |
2.3202 |
2.2188 |
| 2.6924 |
2.6924 |
3.4909 |
2.7119 |
2.7119 |
3.4909 |
| F6 |
2.3260 |
1.3376 |
3.6843 |
2.6924 |
2.6924 |
| 4.6520 |
2.1793 |
2.1793 |
4.1191 |
4.1191 |
| F7 |
2.3260 |
3.6843 |
1.3376 |
2.6924 |
2.6924 |
4.6520 |
| 4.1191 |
4.1191 |
2.1793 |
2.1793 |
| F8 |
2.3339 |
1.3381 |
2.9058 |
2.7119 |
3.4909 |
2.1793 |
4.1191 |
| 2.1777 |
3.4117 |
2.6263 |
| F9 |
2.3339 |
1.3381 |
2.9058 |
3.4909 |
2.7119 |
2.1793 |
4.1191 |
2.1777 |
| 2.6263 |
3.4117 |
| F10 |
2.3339 |
2.9058 |
1.3381 |
3.4909 |
2.7119 |
4.1191 |
2.1793 |
3.4117 |
2.6263 |
| 2.1777 |
| F11 |
2.3339 |
2.9058 |
1.3381 |
2.7119 |
3.4909 |
4.1191 |
2.1793 |
2.6263 |
3.4117 |
2.1777 |
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Maximum atom distance is 4.6520Å
between atoms F6 and F7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F6 |
109.570 |
|
C1 |
C2 |
F8 |
110.091 |
|
C1 |
C2 |
F9 |
110.091 |
|
C1 |
C3 |
F7 |
109.570 |
|
C1 |
C3 |
F10 |
110.091 |
|
C1 |
C3 |
F11 |
110.091 |
|
C2 |
C1 |
C3 |
114.394 |
|
C2 |
C1 |
F4 |
108.153 |
|
C2 |
C1 |
F5 |
108.153 |
|
C3 |
C1 |
F4 |
108.153 |
|
C3 |
C1 |
F5 |
108.153 |
|
F4 |
C1 |
F5 |
109.788 |
|
F6 |
C2 |
F8 |
109.070 |
|
F6 |
C2 |
F9 |
109.070 |
|
F7 |
C3 |
F10 |
109.070 |
|
F7 |
C3 |
F11 |
109.070 |
|
F8 |
C2 |
F9 |
108.923 |
|
F10 |
C3 |
F11 |
108.923 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.