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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 C3F8 (perfluoropropane)
1A1 C2V
1910171554
InChI=1S/C3F8/c4-1(5,2(6,7)8)3(9,10)11 INChIKey=QYSGYZVSCZSLHT-UHFFFAOYSA-N
PM3
Point group is C2v
Atom |
Internal |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.0000 |
0.0000 |
0.6713 |
C2 |
0.0000 |
1.3177 |
-0.2378 |
C3 |
0.0000 |
-1.3177 |
-0.2378 |
F4 |
1.0734 |
0.0000 |
1.4822 |
F5 |
-1.0734 |
0.0000 |
1.4822 |
F6 |
0.0000 |
2.4288 |
0.5149 |
F7 |
0.0000 |
-2.4288 |
0.5149 |
F8 |
1.0815 |
1.3795 |
-1.0312 |
F9 |
-1.0815 |
1.3795 |
-1.0312 |
F10 |
-1.0815 |
-1.3795 |
-1.0312 |
F11 |
1.0815 |
-1.3795 |
-1.0312 |
C1 |
0.0000 |
0.0000 |
0.6716 |
C2 |
0.0000 |
1.3179 |
-0.2377 |
C3 |
0.0000 |
-1.3179 |
-0.2377 |
F4 |
1.0735 |
0.0000 |
1.4823 |
F5 |
-1.0735 |
0.0000 |
1.4823 |
F6 |
0.0000 |
2.4292 |
0.5147 |
F7 |
0.0000 |
-2.4292 |
0.5147 |
F8 |
1.0812 |
1.3794 |
-1.0312 |
F9 |
-1.0812 |
1.3794 |
-1.0312 |
F10 |
-1.0812 |
-1.3794 |
-1.0312 |
F11 |
1.0812 |
-1.3794 |
-1.0312 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
F4 |
F5 |
F6 |
F7 |
F8 |
F9 |
F10 |
F11 |
C12 |
C13 |
C14 |
F15 |
F16 |
F17 |
F18 |
F19 |
F20 |
F21 |
F22 |
C1 |
| 1.6009 |
1.6009 |
1.3452 |
1.3452 |
2.4338 |
2.4338 |
2.4436 |
2.4436 |
2.4436 |
2.4436 |
0.0003 |
1.6010 |
1.6010 |
1.3454 |
1.3454 |
2.4343 |
2.4343 |
2.4434 |
2.4434 |
2.4434 |
2.4434 |
C2 |
1.6009 |
| 2.6355 |
2.4180 |
2.4180 |
1.3420 |
3.8214 |
1.3427 |
1.3427 |
3.0123 |
3.0123 |
1.6011 |
0.0002 |
2.6356 |
2.4182 |
2.4182 |
1.3422 |
3.8218 |
1.3425 |
1.3425 |
3.0122 |
3.0122 |
C3 |
1.6009 |
2.6355 |
| 2.4180 |
2.4180 |
3.8214 |
1.3420 |
3.0123 |
3.0123 |
1.3427 |
1.3427 |
1.6011 |
2.6356 |
0.0002 |
2.4182 |
2.4182 |
3.8218 |
1.3422 |
3.0122 |
3.0122 |
1.3425 |
1.3425 |
F4 |
1.3452 |
2.4180 |
2.4180 |
| 2.1467 |
2.8261 |
2.8261 |
2.8670 |
3.5866 |
3.5866 |
2.8670 |
1.3450 |
2.4180 |
2.4180 |
0.0002 |
2.1469 |
2.8265 |
2.8265 |
2.8670 |
3.5864 |
3.5864 |
2.8670 |
F5 |
1.3452 |
2.4180 |
2.4180 |
2.1467 |
| 2.8261 |
2.8261 |
3.5866 |
2.8670 |
2.8670 |
3.5866 |
1.3450 |
2.4180 |
2.4180 |
2.1469 |
0.0002 |
2.8265 |
2.8265 |
3.5864 |
2.8670 |
2.8670 |
3.5864 |
F6 |
2.4338 |
1.3420 |
3.8214 |
2.8261 |
2.8261 |
| 4.8575 |
2.1590 |
2.1590 |
4.2500 |
4.2500 |
2.4338 |
1.3418 |
3.8215 |
2.8261 |
2.8261 |
0.0005 |
4.8580 |
2.1589 |
2.1589 |
4.2499 |
4.2499 |
F7 |
2.4338 |
3.8214 |
1.3420 |
2.8261 |
2.8261 |
4.8575 |
| 4.2500 |
4.2500 |
2.1590 |
2.1590 |
2.4338 |
3.8215 |
1.3418 |
2.8261 |
2.8261 |
4.8580 |
0.0005 |
4.2499 |
4.2499 |
2.1589 |
2.1589 |
F8 |
2.4436 |
1.3427 |
3.0123 |
2.8670 |
3.5866 |
2.1590 |
4.2500 |
| 2.1630 |
3.5057 |
2.7589 |
2.4438 |
1.3428 |
3.0125 |
2.8671 |
3.5867 |
2.1590 |
4.2503 |
0.0003 |
2.1627 |
3.5055 |
2.7589 |
F9 |
2.4436 |
1.3427 |
3.0123 |
3.5866 |
2.8670 |
2.1590 |
4.2500 |
2.1630 |
| 2.7589 |
3.5057 |
2.4438 |
1.3428 |
3.0125 |
3.5867 |
2.8671 |
2.1590 |
4.2503 |
2.1627 |
0.0003 |
2.7589 |
3.5055 |
F10 |
2.4436 |
3.0123 |
1.3427 |
3.5866 |
2.8670 |
4.2500 |
2.1590 |
3.5057 |
2.7589 |
| 2.1630 |
2.4438 |
3.0125 |
1.3428 |
3.5867 |
2.8671 |
4.2503 |
2.1590 |
3.5055 |
2.7589 |
0.0003 |
2.1627 |
F11 |
2.4436 |
3.0123 |
1.3427 |
2.8670 |
3.5866 |
4.2500 |
2.1590 |
2.7589 |
3.5057 |
2.1630 |
| 2.4438 |
3.0125 |
1.3428 |
2.8671 |
3.5867 |
4.2503 |
2.1590 |
2.7589 |
3.5055 |
2.1627 |
0.0003 |
C12 |
0.0003 |
1.6011 |
1.6011 |
1.3450 |
1.3450 |
2.4338 |
2.4338 |
2.4438 |
2.4438 |
2.4438 |
2.4438 |
| 1.6012 |
1.6012 |
1.3452 |
1.3452 |
2.4343 |
2.4343 |
2.4436 |
2.4436 |
2.4436 |
2.4436 |
C13 |
1.6010 |
0.0002 |
2.6356 |
2.4180 |
2.4180 |
1.3418 |
3.8215 |
1.3428 |
1.3428 |
3.0125 |
3.0125 |
1.6012 |
| 2.6358 |
2.4182 |
2.4182 |
1.3421 |
3.8219 |
1.3426 |
1.3426 |
3.0123 |
3.0123 |
C14 |
1.6010 |
2.6356 |
0.0002 |
2.4180 |
2.4180 |
3.8215 |
1.3418 |
3.0125 |
3.0125 |
1.3428 |
1.3428 |
1.6012 |
2.6358 |
| 2.4182 |
2.4182 |
3.8219 |
1.3421 |
3.0123 |
3.0123 |
1.3426 |
1.3426 |
F15 |
1.3454 |
2.4182 |
2.4182 |
0.0002 |
2.1469 |
2.8261 |
2.8261 |
2.8671 |
3.5867 |
3.5867 |
2.8671 |
1.3452 |
2.4182 |
2.4182 |
| 2.1470 |
2.8266 |
2.8266 |
2.8671 |
3.5865 |
3.5865 |
2.8671 |
F16 |
1.3454 |
2.4182 |
2.4182 |
2.1469 |
0.0002 |
2.8261 |
2.8261 |
3.5867 |
2.8671 |
2.8671 |
3.5867 |
1.3452 |
2.4182 |
2.4182 |
2.1470 |
| 2.8266 |
2.8266 |
3.5865 |
2.8671 |
2.8671 |
3.5865 |
F17 |
2.4343 |
1.3422 |
3.8218 |
2.8265 |
2.8265 |
0.0005 |
4.8580 |
2.1590 |
2.1590 |
4.2503 |
4.2503 |
2.4343 |
1.3421 |
3.8219 |
2.8266 |
2.8266 |
| 4.8584 |
2.1589 |
2.1589 |
4.2502 |
4.2502 |
F18 |
2.4343 |
3.8218 |
1.3422 |
2.8265 |
2.8265 |
4.8580 |
0.0005 |
4.2503 |
4.2503 |
2.1590 |
2.1590 |
2.4343 |
3.8219 |
1.3421 |
2.8266 |
2.8266 |
4.8584 |
| 4.2502 |
4.2502 |
2.1589 |
2.1589 |
F19 |
2.4434 |
1.3425 |
3.0122 |
2.8670 |
3.5864 |
2.1589 |
4.2499 |
0.0003 |
2.1627 |
3.5055 |
2.7589 |
2.4436 |
1.3426 |
3.0123 |
2.8671 |
3.5865 |
2.1589 |
4.2502 |
| 2.1625 |
3.5053 |
2.7588 |
F20 |
2.4434 |
1.3425 |
3.0122 |
3.5864 |
2.8670 |
2.1589 |
4.2499 |
2.1627 |
0.0003 |
2.7589 |
3.5055 |
2.4436 |
1.3426 |
3.0123 |
3.5865 |
2.8671 |
2.1589 |
4.2502 |
2.1625 |
| 2.7588 |
3.5053 |
F21 |
2.4434 |
3.0122 |
1.3425 |
3.5864 |
2.8670 |
4.2499 |
2.1589 |
3.5055 |
2.7589 |
0.0003 |
2.1627 |
2.4436 |
3.0123 |
1.3426 |
3.5865 |
2.8671 |
4.2502 |
2.1589 |
3.5053 |
2.7588 |
| 2.1625 |
F22 |
2.4434 |
3.0122 |
1.3425 |
2.8670 |
3.5864 |
4.2499 |
2.1589 |
2.7589 |
3.5055 |
2.1627 |
0.0003 |
2.4436 |
3.0123 |
1.3426 |
2.8671 |
3.5865 |
4.2502 |
2.1589 |
2.7588 |
3.5053 |
2.1625 |
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Maximum atom distance is 4.8584Å
between atoms F17 and F18.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
F6 |
111.281 |
|
C1 |
C2 |
F8 |
111.924 |
C1 |
C2 |
F9 |
111.924 |
|
C1 |
C3 |
F7 |
111.281 |
C1 |
C3 |
F10 |
111.924 |
|
C1 |
C3 |
F11 |
111.924 |
C2 |
C1 |
C3 |
110.796 |
|
C2 |
C1 |
F4 |
110.017 |
C2 |
C1 |
F5 |
110.017 |
|
C3 |
C1 |
F4 |
110.017 |
C3 |
C1 |
F5 |
110.017 |
|
F4 |
C1 |
F5 |
105.863 |
F6 |
C2 |
F8 |
107.059 |
|
F6 |
C2 |
F9 |
107.059 |
F7 |
C3 |
F10 |
107.059 |
|
F7 |
C3 |
F11 |
107.059 |
F8 |
C2 |
F9 |
107.308 |
|
F10 |
C3 |
F11 |
107.308 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.