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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 CH2CHCH2F (Allyl Fluoride)
1A' CS cis
1910171554
InChI=1S/C3H5F/c1-2-3-4/h2H,1,3H2 INChIKey=QCMKXHXKNIOBBC-UHFFFAOYSA-N
HF/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.9398 |
-0.2190 |
0.0000 |
|
-0.7161 |
-0.6469 |
0.0000 |
| C2 |
0.0000 |
0.9473 |
0.0000 |
|
0.7779 |
-0.5405 |
0.0000 |
| C3 |
1.3130 |
0.8546 |
0.0000 |
|
1.4511 |
0.5906 |
0.0000 |
| F4 |
-0.2610 |
-1.4052 |
0.0000 |
|
-1.3029 |
0.5875 |
0.0000 |
| H5 |
1.9328 |
1.7329 |
0.0000 |
|
2.5260 |
0.5985 |
0.0000 |
| H6 |
1.8108 |
-0.0969 |
0.0000 |
|
0.9537 |
1.5424 |
0.0000 |
| H7 |
-0.4814 |
1.9124 |
0.0000 |
|
1.2958 |
-1.4866 |
0.0000 |
| H8 |
-1.5762 |
-0.1996 |
0.8778 |
|
-1.0633 |
-1.1805 |
0.8778 |
| H9 |
-1.5762 |
-0.1996 |
-0.8778 |
|
-1.0633 |
-1.1805 |
-0.8778 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
F4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.4978 |
2.4956 |
1.3667 |
3.4730 |
2.7533 |
2.1801 |
1.0844 |
1.0844 |
| C2 |
1.4978 |
|
1.3163 |
2.3669 |
2.0864 |
2.0903 |
1.0786 |
2.1378 |
2.1378 |
| C3 |
2.4956 |
1.3163 |
| 2.7540 |
1.0749 |
1.0739 |
2.0830 |
3.1984 |
3.1984 |
| F4 |
1.3667 |
2.3669 |
2.7540 |
| 3.8289 |
2.4503 |
3.3249 |
1.9884 |
1.9884 |
| H5 |
3.4730 |
2.0864 |
1.0749 |
3.8289 |
| 1.8339 |
2.4209 |
4.1010 |
4.1010 |
| H6 |
2.7533 |
2.0903 |
1.0739 |
2.4503 |
1.8339 |
| 3.0482 |
3.5004 |
3.5004 |
| H7 |
2.1801 |
1.0786 |
2.0830 |
3.3249 |
2.4209 |
3.0482 |
| 2.5357 |
2.5357 |
| H8 |
1.0844 |
2.1378 |
3.1984 |
1.9884 |
4.1010 |
3.5004 |
2.5357 |
| 1.7556 |
| H9 |
1.0844 |
2.1378 |
3.1984 |
1.9884 |
4.1010 |
3.5004 |
2.5357 |
1.7556 |
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Maximum atom distance is 4.1010Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
124.830 |
|
C2 |
C1 |
F4 |
111.355 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
114.626 |
|
C2 |
C1 |
H8 |
110.752 |
|
C2 |
C1 |
H9 |
110.752 |
|
C2 |
C3 |
H5 |
121.175 |
|
C2 |
C3 |
H6 |
121.648 |
|
C3 |
C2 |
H7 |
120.544 |
|
F4 |
C1 |
H8 |
107.875 |
|
F4 |
C1 |
H9 |
107.875 |
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H5 |
C3 |
H6 |
117.177 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.