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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
B1B95/daug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.9370 |
-0.2049 |
0.0000 |
|
0.3634 |
-0.8877 |
0.0000 |
| C2 |
0.0000 |
0.9475 |
0.0000 |
|
0.7799 |
0.5380 |
0.0000 |
| C3 |
1.3166 |
0.8439 |
0.0000 |
|
-0.0529 |
1.5630 |
0.0000 |
| F4 |
-0.2648 |
-1.4081 |
0.0000 |
|
-1.0087 |
-1.0175 |
0.0000 |
| H5 |
1.9437 |
1.7220 |
0.0000 |
|
0.3139 |
2.5777 |
0.0000 |
| H6 |
1.7990 |
-0.1216 |
0.0000 |
|
-1.1216 |
1.4118 |
0.0000 |
| H7 |
-0.4785 |
1.9196 |
0.0000 |
|
1.8518 |
0.6961 |
0.0000 |
| H8 |
-1.5791 |
-0.1833 |
0.8831 |
|
0.7457 |
-1.4039 |
0.8831 |
| H9 |
-1.5791 |
-0.1833 |
-0.8831 |
|
0.7457 |
-1.4039 |
-0.8831 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
F4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.4852 |
2.4857 |
1.3782 |
3.4658 |
2.7373 |
2.1734 |
1.0921 |
1.0921 |
| C2 |
1.4852 |
|
1.3207 |
2.3703 |
2.0923 |
2.0927 |
1.0835 |
2.1336 |
2.1336 |
| C3 |
2.4857 |
1.3207 |
| 2.7518 |
1.0790 |
1.0794 |
2.0927 |
3.1969 |
3.1969 |
| F4 |
1.3782 |
2.3703 |
2.7518 |
| 3.8308 |
2.4319 |
3.3345 |
2.0018 |
2.0018 |
| H5 |
3.4658 |
2.0923 |
1.0790 |
3.8308 |
| 1.8493 |
2.4302 |
4.1012 |
4.1012 |
| H6 |
2.7373 |
2.0927 |
1.0794 |
2.4319 |
1.8493 |
| 3.0583 |
3.4922 |
3.4922 |
| H7 |
2.1734 |
1.0835 |
2.0927 |
3.3345 |
2.4302 |
3.0583 |
| 2.5325 |
2.5325 |
| H8 |
1.0921 |
2.1336 |
3.1969 |
2.0018 |
4.1012 |
3.4922 |
2.5325 |
| 1.7663 |
| H9 |
1.0921 |
2.1336 |
3.1969 |
2.0018 |
4.1012 |
3.4922 |
2.5325 |
1.7663 |
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Maximum atom distance is 4.1012Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
124.622 |
|
C2 |
C1 |
F4 |
111.691 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
114.677 |
|
C2 |
C1 |
H8 |
110.830 |
|
C2 |
C1 |
H9 |
110.830 |
|
C2 |
C3 |
H5 |
121.037 |
|
C2 |
C3 |
H6 |
121.041 |
|
C3 |
C2 |
H7 |
120.701 |
|
F4 |
C1 |
H8 |
107.698 |
|
F4 |
C1 |
H9 |
107.698 |
|
H5 |
C3 |
H6 |
117.921 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.