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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
HF/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.9371 |
-0.2211 |
0.0000 |
|
-0.7157 |
-0.6441 |
0.0000 |
| C2 |
0.0000 |
0.9454 |
0.0000 |
|
0.7769 |
-0.5386 |
0.0000 |
| C3 |
1.3128 |
0.8601 |
0.0000 |
|
1.4548 |
0.5888 |
0.0000 |
| F4 |
-0.2635 |
-1.4070 |
0.0000 |
|
-1.3064 |
0.5851 |
0.0000 |
| H5 |
1.9270 |
1.7427 |
0.0000 |
|
2.5301 |
0.5907 |
0.0000 |
| H6 |
1.8172 |
-0.0884 |
0.0000 |
|
0.9627 |
1.5437 |
0.0000 |
| H7 |
-0.4843 |
1.9097 |
0.0000 |
|
1.2935 |
-1.4860 |
0.0000 |
| H8 |
-1.5712 |
-0.2035 |
0.8789 |
|
-1.0624 |
-1.1753 |
0.8789 |
| H9 |
-1.5712 |
-0.2035 |
-0.8789 |
|
-1.0624 |
-1.1753 |
-0.8789 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
F4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.4963 |
2.4962 |
1.3638 |
3.4727 |
2.7575 |
2.1784 |
1.0839 |
1.0839 |
| C2 |
1.4963 |
|
1.3155 |
2.3670 |
2.0854 |
2.0906 |
1.0791 |
2.1357 |
2.1357 |
| C3 |
2.4962 |
1.3155 |
| 2.7612 |
1.0753 |
1.0743 |
2.0811 |
3.1970 |
3.1970 |
| F4 |
1.3638 |
2.3670 |
2.7612 |
| 3.8365 |
2.4632 |
3.3240 |
1.9827 |
1.9827 |
| H5 |
3.4727 |
2.0854 |
1.0753 |
3.8365 |
| 1.8344 |
2.4170 |
4.0985 |
4.0985 |
| H6 |
2.7575 |
2.0906 |
1.0743 |
2.4632 |
1.8344 |
| 3.0478 |
3.5024 |
3.5024 |
| H7 |
2.1784 |
1.0791 |
2.0811 |
3.3240 |
2.4170 |
3.0478 |
| 2.5337 |
2.5337 |
| H8 |
1.0839 |
2.1357 |
3.1970 |
1.9827 |
4.0985 |
3.5024 |
2.5337 |
| 1.7578 |
| H9 |
1.0839 |
2.1357 |
3.1970 |
1.9827 |
4.0985 |
3.5024 |
2.5337 |
1.7578 |
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Maximum atom distance is 4.0985Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
125.061 |
|
C2 |
C1 |
F4 |
111.623 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
114.558 |
|
C2 |
C1 |
H8 |
110.712 |
|
C2 |
C1 |
H9 |
110.712 |
|
C2 |
C3 |
H5 |
121.119 |
|
C2 |
C3 |
H6 |
121.719 |
|
C3 |
C2 |
H7 |
120.382 |
|
F4 |
C1 |
H8 |
107.646 |
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F4 |
C1 |
H9 |
107.646 |
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H5 |
C3 |
H6 |
117.162 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.