|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for CH2CHCH2F (Allyl Fluoride)
1A' CS cis
1910171554
InChI=1S/C3H5F/c1-2-3-4/h2H,1,3H2 INChIKey=QCMKXHXKNIOBBC-UHFFFAOYSA-N
BLYP/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.9512 |
-0.2048 |
0.0000 |
|
0.5316 |
0.8149 |
0.0000 |
| C2 |
0.0000 |
0.9646 |
0.0000 |
|
0.6789 |
-0.6853 |
0.0000 |
| C3 |
1.3359 |
0.8512 |
0.0000 |
|
-0.3499 |
-1.5450 |
0.0000 |
| F4 |
-0.2673 |
-1.4299 |
0.0000 |
|
-0.8165 |
1.2039 |
0.0000 |
| H5 |
1.9846 |
1.7294 |
0.0000 |
|
-0.1927 |
-2.6253 |
0.0000 |
| H6 |
1.8137 |
-0.1301 |
0.0000 |
|
-1.3800 |
-1.1841 |
0.0000 |
| H7 |
-0.4843 |
1.9489 |
0.0000 |
|
1.7157 |
-1.0436 |
0.0000 |
| H8 |
-1.6087 |
-0.1728 |
0.8919 |
|
1.0212 |
1.2549 |
0.8919 |
| H9 |
-1.6087 |
-0.1728 |
-0.8919 |
|
1.0212 |
1.2549 |
-0.8919 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
F4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5074 |
2.5191 |
1.4031 |
3.5156 |
2.7658 |
2.2037 |
1.1085 |
1.1085 |
| C2 |
1.5074 |
|
1.3407 |
2.4094 |
2.1269 |
2.1184 |
1.0970 |
2.1626 |
2.1626 |
| C3 |
2.5191 |
1.3407 |
| 2.7882 |
1.0917 |
1.0915 |
2.1256 |
3.2426 |
3.2426 |
| F4 |
1.4031 |
2.4094 |
2.7882 |
| 3.8797 |
2.4535 |
3.3858 |
2.0433 |
2.0433 |
| H5 |
3.5156 |
2.1269 |
1.0917 |
3.8797 |
| 1.8673 |
2.4787 |
4.1624 |
4.1624 |
| H6 |
2.7658 |
2.1184 |
1.0915 |
2.4535 |
1.8673 |
| 3.0989 |
3.5369 |
3.5369 |
| H7 |
2.2037 |
1.0970 |
2.1256 |
3.3858 |
2.4787 |
3.0989 |
| 2.5615 |
2.5615 |
| H8 |
1.1085 |
2.1626 |
3.2426 |
2.0433 |
4.1624 |
3.5369 |
2.5615 |
| 1.7839 |
| H9 |
1.1085 |
2.1626 |
3.2426 |
2.0433 |
4.1624 |
3.5369 |
2.5615 |
1.7839 |
|
Maximum atom distance is 4.1624Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
124.274 |
|
C2 |
C1 |
F4 |
111.704 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
114.677 |
|
C2 |
C1 |
H8 |
110.601 |
|
C2 |
C1 |
H9 |
110.601 |
|
C2 |
C3 |
H5 |
121.604 |
|
C2 |
C3 |
H6 |
120.809 |
|
C3 |
C2 |
H7 |
121.049 |
|
F4 |
C1 |
H8 |
108.320 |
|
F4 |
C1 |
H9 |
108.320 |
|
H5 |
C3 |
H6 |
117.587 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.