|
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
mPW1PW91/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.9422 |
-0.2054 |
0.0000 |
|
-0.7069 |
-0.6559 |
0.0000 |
| C2 |
0.0000 |
0.9494 |
0.0000 |
|
0.7791 |
-0.5425 |
0.0000 |
| C3 |
1.3282 |
0.8561 |
0.0000 |
|
1.4615 |
0.6008 |
0.0000 |
| F4 |
-0.2700 |
-1.4214 |
0.0000 |
|
-1.3208 |
0.5906 |
0.0000 |
| H5 |
1.9522 |
1.7478 |
0.0000 |
|
2.5499 |
0.6035 |
0.0000 |
| H6 |
1.8263 |
-0.1118 |
0.0000 |
|
0.9518 |
1.5626 |
0.0000 |
| H7 |
-0.4875 |
1.9279 |
0.0000 |
|
1.3036 |
-1.5016 |
0.0000 |
| H8 |
-1.5885 |
-0.1860 |
0.8910 |
|
-1.0603 |
-1.1974 |
0.8910 |
| H9 |
-1.5885 |
-0.1860 |
-0.8910 |
|
-1.0603 |
-1.1974 |
-0.8910 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
F4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.4904 |
2.5063 |
1.3894 |
3.4918 |
2.7700 |
2.1812 |
1.1009 |
1.1009 |
| C2 |
1.4904 |
|
1.3315 |
2.3861 |
2.1092 |
2.1122 |
1.0932 |
2.1462 |
2.1462 |
| C3 |
2.5063 |
1.3315 |
| 2.7823 |
1.0883 |
1.0885 |
2.1084 |
3.2229 |
3.2229 |
| F4 |
1.3894 |
2.3861 |
2.7823 |
| 3.8706 |
2.4717 |
3.3563 |
2.0146 |
2.0146 |
| H5 |
3.4918 |
2.1092 |
1.0883 |
3.8706 |
| 1.8638 |
2.4463 |
4.1316 |
4.1316 |
| H6 |
2.7700 |
2.1122 |
1.0885 |
2.4717 |
1.8638 |
| 3.0844 |
3.5299 |
3.5299 |
| H7 |
2.1812 |
1.0932 |
2.1084 |
3.3563 |
2.4463 |
3.0844 |
| 2.5445 |
2.5445 |
| H8 |
1.1009 |
2.1462 |
3.2229 |
2.0146 |
4.1316 |
3.5299 |
2.5445 |
| 1.7819 |
| H9 |
1.1009 |
2.1462 |
3.2229 |
2.0146 |
4.1316 |
3.5299 |
2.5445 |
1.7819 |
|
Maximum atom distance is 4.1316Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
125.196 |
|
C2 |
C1 |
F4 |
111.855 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
114.307 |
|
C2 |
C1 |
H8 |
110.944 |
|
C2 |
C1 |
H9 |
110.944 |
|
C2 |
C3 |
H5 |
120.970 |
|
C2 |
C3 |
H6 |
121.244 |
|
C3 |
C2 |
H7 |
120.497 |
|
F4 |
C1 |
H8 |
107.428 |
|
F4 |
C1 |
H9 |
107.428 |
|
H5 |
C3 |
H6 |
117.786 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.