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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
HSEh1PBE/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
-0.9711 |
0.0000 |
|
-0.7959 |
-0.5563 |
0.0000 |
| C2 |
-0.9610 |
0.1782 |
0.0000 |
|
0.6966 |
-0.6856 |
0.0000 |
| C3 |
-0.5346 |
1.4339 |
0.0000 |
|
1.4815 |
0.3833 |
0.0000 |
| F4 |
1.3327 |
-0.4977 |
0.0000 |
|
-1.1714 |
0.8072 |
0.0000 |
| H5 |
-1.2150 |
2.2773 |
0.0000 |
|
2.5626 |
0.3087 |
0.0000 |
| H6 |
0.5303 |
1.6371 |
0.0000 |
|
1.0380 |
1.3725 |
0.0000 |
| H7 |
-2.0163 |
-0.0825 |
0.0000 |
|
1.0875 |
-1.6999 |
0.0000 |
| H8 |
-0.1602 |
-1.5993 |
0.8873 |
|
-1.2191 |
-1.0475 |
0.8873 |
| H9 |
-0.1602 |
-1.5993 |
-0.8873 |
|
-1.2191 |
-1.0475 |
-0.8873 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
F4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.4981 |
2.4637 |
1.4143 |
3.4681 |
2.6615 |
2.2034 |
1.0989 |
1.0989 |
| C2 |
1.4981 |
|
1.3261 |
2.3912 |
2.1144 |
2.0862 |
1.0870 |
2.1420 |
2.1420 |
| C3 |
2.4637 |
1.3261 |
| 2.6866 |
1.0836 |
1.0841 |
2.1201 |
3.1824 |
3.1824 |
| F4 |
1.4143 |
2.3912 |
2.6866 |
| 3.7672 |
2.2806 |
3.3746 |
2.0566 |
2.0566 |
| H5 |
3.4681 |
2.1144 |
1.0836 |
3.7672 |
| 1.8590 |
2.4921 |
4.1143 |
4.1143 |
| H6 |
2.6615 |
2.0862 |
1.0841 |
2.2806 |
1.8590 |
| 3.0728 |
3.4261 |
3.4261 |
| H7 |
2.2034 |
1.0870 |
2.1201 |
3.3746 |
2.4921 |
3.0728 |
| 2.5560 |
2.5560 |
| H8 |
1.0989 |
2.1420 |
3.1824 |
2.0566 |
4.1143 |
3.4261 |
2.5560 |
| 1.7747 |
| H9 |
1.0989 |
2.1420 |
3.1824 |
2.0566 |
4.1143 |
3.4261 |
2.5560 |
1.7747 |
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Maximum atom distance is 4.1143Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
121.343 |
|
C2 |
C1 |
F4 |
110.347 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
116.028 |
|
C2 |
C1 |
H8 |
110.185 |
|
C2 |
C1 |
H9 |
110.185 |
|
C2 |
C3 |
H5 |
122.346 |
|
C2 |
C3 |
H6 |
119.558 |
|
C3 |
C2 |
H7 |
122.629 |
|
F4 |
C1 |
H8 |
109.189 |
|
F4 |
C1 |
H9 |
109.189 |
|
H5 |
C3 |
H6 |
118.096 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.