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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/Def2TZVPP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.9431 |
-0.2056 |
0.0000 |
|
0.3669 |
-0.8928 |
0.0000 |
| C2 |
0.0000 |
0.9521 |
0.0000 |
|
0.7833 |
0.5411 |
0.0000 |
| C3 |
1.3238 |
0.8561 |
0.0000 |
|
-0.0481 |
1.5757 |
0.0000 |
| F4 |
-0.2660 |
-1.4217 |
0.0000 |
|
-1.0186 |
-1.0270 |
0.0000 |
| H5 |
1.9491 |
1.7399 |
0.0000 |
|
0.3237 |
2.5926 |
0.0000 |
| H6 |
1.8173 |
-0.1076 |
0.0000 |
|
-1.1215 |
1.4340 |
0.0000 |
| H7 |
-0.4852 |
1.9254 |
0.0000 |
|
1.8599 |
0.6952 |
0.0000 |
| H8 |
-1.5856 |
-0.1884 |
0.8875 |
|
0.7463 |
-1.4117 |
0.8875 |
| H9 |
-1.5856 |
-0.1884 |
-0.8875 |
|
0.7463 |
-1.4117 |
-0.8875 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
F4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.4932 |
2.5032 |
1.3919 |
3.4856 |
2.7621 |
2.1796 |
1.0958 |
1.0958 |
| C2 |
1.4932 |
|
1.3272 |
2.3887 |
2.1023 |
2.1037 |
1.0875 |
2.1453 |
2.1453 |
| C3 |
2.5032 |
1.3272 |
| 2.7777 |
1.0827 |
1.0827 |
2.1013 |
3.2161 |
3.2161 |
| F4 |
1.3919 |
2.3887 |
2.7777 |
| 3.8604 |
2.4632 |
3.3543 |
2.0125 |
2.0125 |
| H5 |
3.4856 |
2.1023 |
1.0827 |
3.8604 |
| 1.8522 |
2.4413 |
4.1231 |
4.1231 |
| H6 |
2.7621 |
2.1037 |
1.0827 |
2.4632 |
1.8522 |
| 3.0715 |
3.5177 |
3.5177 |
| H7 |
2.1796 |
1.0875 |
2.1013 |
3.3543 |
2.4413 |
3.0715 |
| 2.5429 |
2.5429 |
| H8 |
1.0958 |
2.1453 |
3.2161 |
2.0125 |
4.1231 |
3.5177 |
2.5429 |
| 1.7750 |
| H9 |
1.0958 |
2.1453 |
3.2161 |
2.0125 |
4.1231 |
3.5177 |
2.5429 |
1.7750 |
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Maximum atom distance is 4.1231Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
125.020 |
|
C2 |
C1 |
F4 |
111.725 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
114.338 |
|
C2 |
C1 |
H8 |
110.986 |
|
C2 |
C1 |
H9 |
110.986 |
|
C2 |
C3 |
H5 |
121.131 |
|
C2 |
C3 |
H6 |
121.267 |
|
C3 |
C2 |
H7 |
120.642 |
|
F4 |
C1 |
H8 |
107.397 |
|
F4 |
C1 |
H9 |
107.397 |
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H5 |
C3 |
H6 |
117.602 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.