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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
PBE1PBE/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.9411 |
-0.2055 |
0.0000 |
|
-0.7097 |
-0.6514 |
0.0000 |
| C2 |
0.0000 |
0.9530 |
0.0000 |
|
0.7794 |
-0.5485 |
0.0000 |
| C3 |
1.3236 |
0.8356 |
0.0000 |
|
1.4451 |
0.6015 |
0.0000 |
| F4 |
-0.2670 |
-1.4057 |
0.0000 |
|
-1.3032 |
0.5907 |
0.0000 |
| H5 |
1.9705 |
1.7074 |
0.0000 |
|
2.5304 |
0.6289 |
0.0000 |
| H6 |
1.7972 |
-0.1411 |
0.0000 |
|
0.9189 |
1.5510 |
0.0000 |
| H7 |
-0.4760 |
1.9336 |
0.0000 |
|
1.3073 |
-1.5020 |
0.0000 |
| H8 |
-1.5919 |
-0.1738 |
0.8861 |
|
-1.0583 |
-1.2018 |
0.8861 |
| H9 |
-1.5919 |
-0.1738 |
-0.8861 |
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-1.0583 |
-1.2018 |
-0.8861 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
F4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.4926 |
2.4926 |
1.3766 |
3.4838 |
2.7391 |
2.1890 |
1.0998 |
1.0998 |
| C2 |
1.4926 |
|
1.3288 |
2.3738 |
2.1100 |
2.1041 |
1.0900 |
2.1422 |
2.1422 |
| C3 |
2.4926 |
1.3288 |
| 2.7484 |
1.0856 |
1.0856 |
2.1080 |
3.2100 |
3.2100 |
| F4 |
1.3766 |
2.3738 |
2.7484 |
| 3.8338 |
2.4207 |
3.3458 |
2.0145 |
2.0145 |
| H5 |
3.4838 |
2.1100 |
1.0856 |
3.8338 |
| 1.8567 |
2.4569 |
4.1249 |
4.1249 |
| H6 |
2.7391 |
2.1041 |
1.0856 |
2.4207 |
1.8567 |
| 3.0777 |
3.5032 |
3.5032 |
| H7 |
2.1890 |
1.0900 |
2.1080 |
3.3458 |
2.4569 |
3.0777 |
| 2.5439 |
2.5439 |
| H8 |
1.0998 |
2.1422 |
3.2100 |
2.0145 |
4.1249 |
3.5032 |
2.5439 |
| 1.7722 |
| H9 |
1.0998 |
2.1422 |
3.2100 |
2.0145 |
4.1249 |
3.5032 |
2.5439 |
1.7722 |
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Maximum atom distance is 4.1249Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
124.023 |
|
C2 |
C1 |
F4 |
111.586 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
115.017 |
|
C2 |
C1 |
H8 |
110.534 |
|
C2 |
C1 |
H9 |
110.534 |
|
C2 |
C3 |
H5 |
121.511 |
|
C2 |
C3 |
H6 |
120.936 |
|
C3 |
C2 |
H7 |
120.959 |
|
F4 |
C1 |
H8 |
108.351 |
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F4 |
C1 |
H9 |
108.351 |
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H5 |
C3 |
H6 |
117.553 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.