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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 CH3CHFCH3 (2-Fluoropropane)
1A' CS
1910171554
InChI=1S/C3H7F/c1-3(2)4/h3H,1-2H3 INChIKey=PRNZBCYBKGCOFI-UHFFFAOYSA-N
CID/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.2912 |
0.2536 |
0.0000 |
|
0.1469 |
0.2067 |
0.2912 |
| F2 |
-0.8998 |
1.0435 |
0.0000 |
|
0.6043 |
0.8507 |
-0.8998 |
| H3 |
1.1430 |
0.9367 |
0.0000 |
|
0.5425 |
0.7636 |
1.1430 |
| C4 |
0.2912 |
-0.5899 |
1.2762 |
|
0.6987 |
-1.2200 |
0.2912 |
| C5 |
0.2912 |
-0.5899 |
-1.2762 |
|
-1.3820 |
0.2582 |
0.2912 |
| H6 |
1.1996 |
-1.1918 |
1.3320 |
|
0.3956 |
-1.7430 |
1.1996 |
| H7 |
1.1996 |
-1.1918 |
-1.3320 |
|
-1.7761 |
-0.2001 |
1.1996 |
| H8 |
0.2352 |
0.0575 |
2.1528 |
|
1.7883 |
-1.2000 |
0.2352 |
| H9 |
0.2352 |
0.0575 |
-2.1528 |
|
-1.7217 |
1.2937 |
0.2352 |
| H10 |
-0.5776 |
-1.2510 |
1.2745 |
|
0.3144 |
-1.7580 |
-0.5776 |
| H11 |
-0.5776 |
-1.2510 |
-1.2745 |
|
-1.7635 |
-0.2817 |
-0.5776 |
Atom - Atom Distances (Å)
| |
C1 |
F2 |
H3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.4291 |
1.0919 |
1.5298 |
1.5298 |
2.1653 |
2.1653 |
2.1624 |
2.1624 |
2.1548 |
2.1548 |
| F2 |
1.4291 |
| 2.0456 |
2.3906 |
2.3906 |
3.3434 |
3.3434 |
2.6259 |
2.6259 |
2.6444 |
2.6444 |
| H3 |
1.0919 |
2.0456 |
| 2.1644 |
2.1644 |
2.5115 |
2.5115 |
2.4963 |
2.4963 |
3.0612 |
3.0612 |
| C4 |
1.5298 |
2.3906 |
2.1644 |
| 2.5524 |
1.0912 |
2.8267 |
1.0912 |
3.4900 |
1.0917 |
2.7745 |
| C5 |
1.5298 |
2.3906 |
2.1644 |
2.5524 |
| 2.8267 |
1.0912 |
3.4900 |
1.0912 |
2.7745 |
1.0917 |
| H6 |
2.1653 |
3.3434 |
2.5115 |
1.0912 |
2.8267 |
| 2.6640 |
1.7789 |
3.8255 |
1.7792 |
3.1553 |
| H7 |
2.1653 |
3.3434 |
2.5115 |
2.8267 |
1.0912 |
2.6640 |
| 3.8255 |
1.7789 |
3.1553 |
1.7792 |
| H8 |
2.1624 |
2.6259 |
2.4963 |
1.0912 |
3.4900 |
1.7789 |
3.8255 |
| 4.3056 |
1.7732 |
3.7575 |
| H9 |
2.1624 |
2.6259 |
2.4963 |
3.4900 |
1.0912 |
3.8255 |
1.7789 |
4.3056 |
| 3.7575 |
1.7732 |
| H10 |
2.1548 |
2.6444 |
3.0612 |
1.0917 |
2.7745 |
1.7792 |
3.1553 |
1.7732 |
3.7575 |
| 2.5489 |
| H11 |
2.1548 |
2.6444 |
3.0612 |
2.7745 |
1.0917 |
3.1553 |
1.7792 |
3.7575 |
1.7732 |
2.5489 |
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Maximum atom distance is 4.3056Å
between atoms H8 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
F2 |
C1 |
C4 |
107.744 |
|
F2 |
C1 |
C5 |
107.744 |
|
C4 |
C1 |
C5 |
113.073 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H8 |
110.064 |
|
C1 |
C4 |
H10 |
109.425 |
|
C1 |
C5 |
H7 |
110.292 |
|
C1 |
C5 |
H9 |
110.064 |
|
C1 |
C5 |
H11 |
109.425 |
|
F2 |
C1 |
H3 |
107.722 |
|
H3 |
C1 |
C4 |
110.179 |
|
H3 |
C1 |
C5 |
110.179 |
|
H7 |
C5 |
H9 |
109.200 |
|
H7 |
C5 |
H11 |
109.182 |
|
H8 |
C4 |
H10 |
108.648 |
|
H9 |
C5 |
H11 |
108.648 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.