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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
PBEPBE/6-311G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.5931 |
|
0.5931 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.3210 |
-0.2359 |
|
-0.2359 |
0.0000 |
1.3210 |
| C3 |
0.0000 |
-1.3210 |
-0.2359 |
|
-0.2359 |
0.0000 |
-1.3210 |
| F4 |
1.1086 |
0.0000 |
1.3819 |
|
1.3819 |
1.1086 |
0.0000 |
| F5 |
-1.1086 |
0.0000 |
1.3819 |
|
1.3819 |
-1.1086 |
0.0000 |
| F6 |
0.0000 |
2.3697 |
0.6086 |
|
0.6086 |
0.0000 |
2.3697 |
| F7 |
0.0000 |
-2.3697 |
0.6086 |
|
0.6086 |
0.0000 |
-2.3697 |
| F8 |
1.0966 |
1.3919 |
-1.0155 |
|
-1.0155 |
1.0966 |
1.3919 |
| F9 |
-1.0966 |
1.3919 |
-1.0155 |
|
-1.0155 |
-1.0966 |
1.3919 |
| F10 |
-1.0966 |
-1.3919 |
-1.0155 |
|
-1.0155 |
-1.0966 |
-1.3919 |
| F11 |
1.0966 |
-1.3919 |
-1.0155 |
|
-1.0155 |
1.0966 |
-1.3919 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
F4 |
F5 |
F6 |
F7 |
F8 |
F9 |
F10 |
F11 |
| C1 |
|
1.5597 |
1.5597 |
1.3605 |
1.3605 |
2.3697 |
2.3697 |
2.3932 |
2.3932 |
2.3932 |
2.3932 |
| C2 |
1.5597 |
| 2.6421 |
2.3646 |
2.3646 |
1.3464 |
3.7861 |
1.3473 |
1.3473 |
3.0282 |
3.0282 |
| C3 |
1.5597 |
2.6421 |
| 2.3646 |
2.3646 |
3.7861 |
1.3464 |
3.0282 |
3.0282 |
1.3473 |
1.3473 |
| F4 |
1.3605 |
2.3646 |
2.3646 |
| 2.2172 |
2.7281 |
2.7281 |
2.7721 |
3.5422 |
3.5422 |
2.7721 |
| F5 |
1.3605 |
2.3646 |
2.3646 |
2.2172 |
| 2.7281 |
2.7281 |
3.5422 |
2.7721 |
2.7721 |
3.5422 |
| F6 |
2.3697 |
1.3464 |
3.7861 |
2.7281 |
2.7281 |
| 4.7394 |
2.1900 |
2.1900 |
4.2414 |
4.2414 |
| F7 |
2.3697 |
3.7861 |
1.3464 |
2.7281 |
2.7281 |
4.7394 |
| 4.2414 |
4.2414 |
2.1900 |
2.1900 |
| F8 |
2.3932 |
1.3473 |
3.0282 |
2.7721 |
3.5422 |
2.1900 |
4.2414 |
| 2.1931 |
3.5439 |
2.7837 |
| F9 |
2.3932 |
1.3473 |
3.0282 |
3.5422 |
2.7721 |
2.1900 |
4.2414 |
2.1931 |
| 2.7837 |
3.5439 |
| F10 |
2.3932 |
3.0282 |
1.3473 |
3.5422 |
2.7721 |
4.2414 |
2.1900 |
3.5439 |
2.7837 |
| 2.1931 |
| F11 |
2.3932 |
3.0282 |
1.3473 |
2.7721 |
3.5422 |
4.2414 |
2.1900 |
2.7837 |
3.5439 |
2.1931 |
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Maximum atom distance is 4.7394Å
between atoms F6 and F7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F6 |
109.041 |
|
C1 |
C2 |
F8 |
110.616 |
|
C1 |
C2 |
F9 |
110.616 |
|
C1 |
C3 |
F7 |
109.041 |
|
C1 |
C3 |
F10 |
110.616 |
|
C1 |
C3 |
F11 |
110.616 |
|
C2 |
C1 |
C3 |
115.776 |
|
C2 |
C1 |
F4 |
107.948 |
|
C2 |
C1 |
F5 |
107.948 |
|
C3 |
C1 |
F4 |
107.948 |
|
C3 |
C1 |
F5 |
107.948 |
|
F4 |
C1 |
F5 |
109.141 |
|
F6 |
C2 |
F8 |
108.783 |
|
F6 |
C2 |
F9 |
108.783 |
|
F7 |
C3 |
F10 |
108.783 |
|
F7 |
C3 |
F11 |
108.783 |
|
F8 |
C2 |
F9 |
108.960 |
|
F10 |
C3 |
F11 |
108.960 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.