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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
Maximum atom distance is 4.7394Å between atoms F6 and F7.
picture of perfluoropropane
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.