|
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
B2PLYP=FULLultrafine/6-311+G(3df,2p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.9413 |
-0.2058 |
0.0000 |
|
-0.7060 |
-0.6557 |
0.0000 |
| C2 |
0.0000 |
0.9502 |
0.0000 |
|
0.7805 |
-0.5419 |
0.0000 |
| C3 |
1.3231 |
0.8524 |
0.0000 |
|
1.4548 |
0.6006 |
0.0000 |
| F4 |
-0.2673 |
-1.4171 |
0.0000 |
|
-1.3165 |
0.5887 |
0.0000 |
| H5 |
1.9452 |
1.7343 |
0.0000 |
|
2.5340 |
0.6086 |
0.0000 |
| H6 |
1.8135 |
-0.1090 |
0.0000 |
|
0.9448 |
1.5517 |
0.0000 |
| H7 |
-0.4814 |
1.9216 |
0.0000 |
|
1.3038 |
-1.4914 |
0.0000 |
| H8 |
-1.5811 |
-0.1867 |
0.8844 |
|
-1.0551 |
-1.1922 |
0.8844 |
| H9 |
-1.5811 |
-0.1867 |
-0.8844 |
|
-1.0551 |
-1.1922 |
-0.8844 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
F4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.4908 |
2.4995 |
1.3861 |
3.4779 |
2.7565 |
2.1766 |
1.0917 |
1.0917 |
| C2 |
1.4908 |
|
1.3267 |
2.3823 |
2.0973 |
2.1001 |
1.0842 |
2.1388 |
2.1388 |
| C3 |
2.4995 |
1.3267 |
| 2.7713 |
1.0792 |
1.0792 |
2.0975 |
3.2087 |
3.2087 |
| F4 |
1.3861 |
2.3823 |
2.7713 |
| 3.8505 |
2.4579 |
3.3456 |
2.0054 |
2.0054 |
| H5 |
3.4779 |
2.0973 |
1.0792 |
3.8505 |
| 1.8480 |
2.4338 |
4.1118 |
4.1118 |
| H6 |
2.7565 |
2.1001 |
1.0792 |
2.4579 |
1.8480 |
| 3.0643 |
3.5087 |
3.5087 |
| H7 |
2.1766 |
1.0842 |
2.0975 |
3.3456 |
2.4338 |
3.0643 |
| 2.5370 |
2.5370 |
| H8 |
1.0917 |
2.1388 |
3.2087 |
2.0054 |
4.1118 |
3.5087 |
2.5370 |
| 1.7687 |
| H9 |
1.0917 |
2.1388 |
3.2087 |
2.0054 |
4.1118 |
3.5087 |
2.5370 |
1.7687 |
|
Maximum atom distance is 4.1118Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
124.928 |
|
C2 |
C1 |
F4 |
111.755 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
114.486 |
|
C2 |
C1 |
H8 |
110.882 |
|
C2 |
C1 |
H9 |
110.882 |
|
C2 |
C3 |
H5 |
120.973 |
|
C2 |
C3 |
H6 |
121.251 |
|
C3 |
C2 |
H7 |
120.585 |
|
F4 |
C1 |
H8 |
107.473 |
|
F4 |
C1 |
H9 |
107.473 |
|
H5 |
C3 |
H6 |
117.777 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.