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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
QCISD/6-31G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.5851 |
|
0.5851 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.2999 |
-0.2318 |
|
-0.2318 |
0.0000 |
1.2999 |
| C3 |
0.0000 |
-1.2999 |
-0.2318 |
|
-0.2318 |
0.0000 |
-1.2999 |
| F4 |
1.1054 |
0.0000 |
1.3667 |
|
1.3667 |
1.1054 |
0.0000 |
| F5 |
-1.1054 |
0.0000 |
1.3667 |
|
1.3667 |
-1.1054 |
0.0000 |
| F6 |
0.0000 |
2.3424 |
0.6065 |
|
0.6065 |
0.0000 |
2.3424 |
| F7 |
0.0000 |
-2.3424 |
0.6065 |
|
0.6065 |
0.0000 |
-2.3424 |
| F8 |
1.0902 |
1.3618 |
-1.0069 |
|
-1.0069 |
1.0902 |
1.3618 |
| F9 |
-1.0902 |
1.3618 |
-1.0069 |
|
-1.0069 |
-1.0902 |
1.3618 |
| F10 |
-1.0902 |
-1.3618 |
-1.0069 |
|
-1.0069 |
-1.0902 |
-1.3618 |
| F11 |
1.0902 |
-1.3618 |
-1.0069 |
|
-1.0069 |
1.0902 |
-1.3618 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
F4 |
F5 |
F6 |
F7 |
F8 |
F9 |
F10 |
F11 |
| C1 |
|
1.5353 |
1.5353 |
1.3538 |
1.3538 |
2.3425 |
2.3425 |
2.3616 |
2.3616 |
2.3616 |
2.3616 |
| C2 |
1.5353 |
| 2.5999 |
2.3381 |
2.3381 |
1.3378 |
3.7376 |
1.3390 |
1.3390 |
2.9789 |
2.9789 |
| C3 |
1.5353 |
2.5999 |
| 2.3381 |
2.3381 |
3.7376 |
1.3378 |
2.9789 |
2.9789 |
1.3390 |
1.3390 |
| F4 |
1.3538 |
2.3381 |
2.3381 |
| 2.2108 |
2.6994 |
2.6994 |
2.7365 |
3.5084 |
3.5084 |
2.7365 |
| F5 |
1.3538 |
2.3381 |
2.3381 |
2.2108 |
| 2.6994 |
2.6994 |
3.5084 |
2.7365 |
2.7365 |
3.5084 |
| F6 |
2.3425 |
1.3378 |
3.7376 |
2.6994 |
2.6994 |
| 4.6848 |
2.1802 |
2.1802 |
4.1848 |
4.1848 |
| F7 |
2.3425 |
3.7376 |
1.3378 |
2.6994 |
2.6994 |
4.6848 |
| 4.1848 |
4.1848 |
2.1802 |
2.1802 |
| F8 |
2.3616 |
1.3390 |
2.9789 |
2.7365 |
3.5084 |
2.1802 |
4.1848 |
| 2.1803 |
3.4888 |
2.7236 |
| F9 |
2.3616 |
1.3390 |
2.9789 |
3.5084 |
2.7365 |
2.1802 |
4.1848 |
2.1803 |
| 2.7236 |
3.4888 |
| F10 |
2.3616 |
2.9789 |
1.3390 |
3.5084 |
2.7365 |
4.1848 |
2.1802 |
3.4888 |
2.7236 |
| 2.1803 |
| F11 |
2.3616 |
2.9789 |
1.3390 |
2.7365 |
3.5084 |
4.1848 |
2.1802 |
2.7236 |
3.4888 |
2.1803 |
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Maximum atom distance is 4.6848Å
between atoms F6 and F7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F6 |
109.045 |
|
C1 |
C2 |
F8 |
110.310 |
|
C1 |
C2 |
F9 |
110.310 |
|
C1 |
C3 |
F7 |
109.045 |
|
C1 |
C3 |
F10 |
110.310 |
|
C1 |
C3 |
F11 |
110.310 |
|
C2 |
C1 |
C3 |
115.704 |
|
C2 |
C1 |
F4 |
107.890 |
|
C2 |
C1 |
F5 |
107.890 |
|
C3 |
C1 |
F4 |
107.890 |
|
C3 |
C1 |
F5 |
107.890 |
|
F4 |
C1 |
F5 |
109.479 |
|
F6 |
C2 |
F8 |
109.070 |
|
F6 |
C2 |
F9 |
109.070 |
|
F7 |
C3 |
F10 |
109.070 |
|
F7 |
C3 |
F11 |
109.070 |
|
F8 |
C2 |
F9 |
109.008 |
|
F10 |
C3 |
F11 |
109.008 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.