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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
TPSSh/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.9451 |
-0.2056 |
0.0000 |
|
0.3654 |
-0.8955 |
0.0000 |
| C2 |
0.0000 |
0.9564 |
0.0000 |
|
0.7885 |
0.5413 |
0.0000 |
| C3 |
1.3244 |
0.8360 |
0.0000 |
|
-0.0603 |
1.5650 |
0.0000 |
| F4 |
-0.2640 |
-1.4068 |
0.0000 |
|
-1.0104 |
-1.0138 |
0.0000 |
| H5 |
1.9736 |
1.7047 |
0.0000 |
|
0.2884 |
2.5918 |
0.0000 |
| H6 |
1.7948 |
-0.1410 |
0.0000 |
|
-1.1320 |
1.3998 |
0.0000 |
| H7 |
-0.4771 |
1.9352 |
0.0000 |
|
1.8655 |
0.7019 |
0.0000 |
| H8 |
-1.5953 |
-0.1793 |
0.8867 |
|
0.7551 |
-1.4167 |
0.8867 |
| H9 |
-1.5953 |
-0.1793 |
-0.8867 |
|
0.7551 |
-1.4167 |
-0.8867 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
F4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.4978 |
2.4971 |
1.3809 |
3.4882 |
2.7407 |
2.1913 |
1.0998 |
1.0998 |
| C2 |
1.4978 |
|
1.3298 |
2.3779 |
2.1107 |
2.1037 |
1.0889 |
2.1497 |
2.1497 |
| C3 |
2.4971 |
1.3298 |
| 2.7483 |
1.0845 |
1.0844 |
2.1103 |
3.2158 |
3.2158 |
| F4 |
1.3809 |
2.3779 |
2.7483 |
| 3.8325 |
2.4167 |
3.3488 |
2.0163 |
2.0163 |
| H5 |
3.4882 |
2.1107 |
1.0845 |
3.8325 |
| 1.8543 |
2.4615 |
4.1319 |
4.1319 |
| H6 |
2.7407 |
2.1037 |
1.0844 |
2.4167 |
1.8543 |
| 3.0777 |
3.5043 |
3.5043 |
| H7 |
2.1913 |
1.0889 |
2.1103 |
3.3488 |
2.4615 |
3.0777 |
| 2.5510 |
2.5510 |
| H8 |
1.0998 |
2.1497 |
3.2158 |
2.0163 |
4.1319 |
3.5043 |
2.5510 |
| 1.7734 |
| H9 |
1.0998 |
2.1497 |
3.2158 |
2.0163 |
4.1319 |
3.5043 |
2.5510 |
1.7734 |
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Maximum atom distance is 4.1319Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
123.931 |
|
C2 |
C1 |
F4 |
111.320 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
114.889 |
|
C2 |
C1 |
H8 |
110.764 |
|
C2 |
C1 |
H9 |
110.764 |
|
C2 |
C3 |
H5 |
121.577 |
|
C2 |
C3 |
H6 |
120.903 |
|
C3 |
C2 |
H7 |
121.180 |
|
F4 |
C1 |
H8 |
108.200 |
|
F4 |
C1 |
H9 |
108.200 |
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H5 |
C3 |
H6 |
117.520 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.