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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 C1 gauche
1910171554
InChI=1S/C3H5F/c1-2-3-4/h2H,1,3H2 INChIKey=QCMKXHXKNIOBBC-UHFFFAOYSA-N
PBEPBE/aug-cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.6055 |
0.4330 |
0.3388 |
|
0.6136 |
-0.3316 |
0.4271 |
| C2 |
0.6491 |
-0.3765 |
0.2627 |
|
-0.6373 |
0.4448 |
0.1675 |
| C3 |
1.8095 |
0.0916 |
-0.2287 |
|
-1.8167 |
-0.1227 |
-0.1392 |
| F4 |
-1.6526 |
-0.2281 |
-0.3649 |
|
1.6409 |
0.0917 |
-0.4639 |
| H5 |
2.7194 |
-0.5225 |
-0.2406 |
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-2.7224 |
0.4784 |
-0.2935 |
| H6 |
1.8917 |
1.1126 |
-0.6296 |
|
-1.9193 |
-1.2133 |
-0.2382 |
| H7 |
0.5844 |
-1.4044 |
0.6535 |
|
-0.5525 |
1.5396 |
0.2554 |
| H8 |
-0.9611 |
0.5451 |
1.3837 |
|
1.0033 |
-0.1553 |
1.4507 |
| H9 |
-0.4793 |
1.4332 |
-0.1198 |
|
0.4652 |
-1.4177 |
0.2683 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
F4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.4950 |
2.5042 |
1.4242 |
3.5077 |
2.7633 |
2.2115 |
1.1094 |
1.1076 |
| C2 |
1.4950 |
|
1.3443 |
2.3902 |
2.1357 |
2.1349 |
1.1016 |
2.1676 |
2.1667 |
| C3 |
2.5042 |
1.3443 |
| 3.4794 |
1.0979 |
1.0999 |
2.1253 |
3.2375 |
2.6552 |
| F4 |
1.4242 |
2.3902 |
3.4794 |
| 4.3837 |
3.7986 |
2.7249 |
2.0330 |
2.0486 |
| H5 |
3.5077 |
2.1357 |
1.0979 |
4.3837 |
| 1.8735 |
2.4770 |
4.1622 |
3.7511 |
| H6 |
2.7633 |
2.1349 |
1.0999 |
3.7986 |
1.8735 |
| 3.1129 |
3.5374 |
2.4462 |
| H7 |
2.2115 |
1.1016 |
2.1253 |
2.7249 |
2.4770 |
3.1129 |
| 2.5927 |
3.1275 |
| H8 |
1.1094 |
2.1676 |
3.2375 |
2.0330 |
4.1622 |
3.5374 |
2.5927 |
| 1.8114 |
| H9 |
1.1076 |
2.1667 |
2.6552 |
2.0486 |
3.7511 |
2.4462 |
3.1275 |
1.8114 |
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Maximum atom distance is 4.3837Å
between atoms F4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
123.674 |
|
C2 |
C1 |
F4 |
109.905 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
115.973 |
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C2 |
C1 |
H8 |
111.814 |
|
C2 |
C1 |
H9 |
111.853 |
|
C2 |
C3 |
H5 |
121.646 |
|
C2 |
C3 |
H6 |
121.397 |
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C3 |
C2 |
H7 |
120.347 |
|
F4 |
C1 |
H8 |
106.060 |
|
F4 |
C1 |
H9 |
107.363 |
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H5 |
C3 |
H6 |
116.955 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.