|
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=FULL/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.9473 |
-0.2002 |
0.0000 |
|
-0.7084 |
-0.6600 |
0.0000 |
| C2 |
0.0000 |
0.9576 |
0.0000 |
|
0.7836 |
-0.5506 |
0.0000 |
| C3 |
1.3256 |
0.8312 |
0.0000 |
|
1.4422 |
0.6068 |
0.0000 |
| F4 |
-0.2642 |
-1.4084 |
0.0000 |
|
-1.3043 |
0.5935 |
0.0000 |
| H5 |
1.9737 |
1.6970 |
0.0000 |
|
2.5232 |
0.6393 |
0.0000 |
| H6 |
1.7885 |
-0.1460 |
0.0000 |
|
0.9088 |
1.5472 |
0.0000 |
| H7 |
-0.4680 |
1.9379 |
0.0000 |
|
1.3165 |
-1.4970 |
0.0000 |
| H8 |
-1.5931 |
-0.1727 |
0.8845 |
|
-1.0572 |
-1.2042 |
0.8845 |
| H9 |
-1.5931 |
-0.1727 |
-0.8845 |
|
-1.0572 |
-1.2042 |
-0.8845 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
F4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.4959 |
2.4960 |
1.3880 |
3.4830 |
2.7363 |
2.1911 |
1.0955 |
1.0955 |
| C2 |
1.4959 |
|
1.3316 |
2.3807 |
2.1077 |
2.1015 |
1.0862 |
2.1443 |
2.1443 |
| C3 |
2.4960 |
1.3316 |
| 2.7465 |
1.0815 |
1.0812 |
2.1075 |
3.2108 |
3.2108 |
| F4 |
1.3880 |
2.3807 |
2.7465 |
| 3.8278 |
2.4098 |
3.3525 |
2.0187 |
2.0187 |
| H5 |
3.4830 |
2.1077 |
1.0815 |
3.8278 |
| 1.8522 |
2.4536 |
4.1232 |
4.1232 |
| H6 |
2.7363 |
2.1015 |
1.0812 |
2.4098 |
1.8522 |
| 3.0714 |
3.4954 |
3.4954 |
| H7 |
2.1911 |
1.0862 |
2.1075 |
3.3525 |
2.4536 |
3.0714 |
| 2.5500 |
2.5500 |
| H8 |
1.0955 |
2.1443 |
3.2108 |
2.0187 |
4.1232 |
3.4954 |
2.5500 |
| 1.7690 |
| H9 |
1.0955 |
2.1443 |
3.2108 |
2.0187 |
4.1232 |
3.4954 |
2.5500 |
1.7690 |
|
Maximum atom distance is 4.1232Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
123.840 |
|
C2 |
C1 |
F4 |
111.228 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
115.190 |
|
C2 |
C1 |
H8 |
110.725 |
|
C2 |
C1 |
H9 |
110.725 |
|
C2 |
C3 |
H5 |
121.369 |
|
C2 |
C3 |
H6 |
120.795 |
|
C3 |
C2 |
H7 |
120.970 |
|
F4 |
C1 |
H8 |
108.178 |
|
F4 |
C1 |
H9 |
108.178 |
|
H5 |
C3 |
H6 |
117.836 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.