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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
B3PW91/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
-0.9720 |
0.0000 |
|
-0.7997 |
-0.5525 |
0.0000 |
| C2 |
-0.9609 |
0.1808 |
0.0000 |
|
0.6950 |
-0.6878 |
0.0000 |
| C3 |
-0.5380 |
1.4395 |
0.0000 |
|
1.4902 |
0.3757 |
0.0000 |
| F4 |
1.3371 |
-0.5042 |
0.0000 |
|
-1.1749 |
0.8134 |
0.0000 |
| H5 |
-1.2227 |
2.2805 |
0.0000 |
|
2.5713 |
0.2905 |
0.0000 |
| H6 |
0.5261 |
1.6493 |
0.0000 |
|
1.0578 |
1.3704 |
0.0000 |
| H7 |
-2.0168 |
-0.0813 |
0.0000 |
|
1.0795 |
-1.7054 |
0.0000 |
| H8 |
-0.1633 |
-1.6004 |
0.8879 |
|
-1.2239 |
-1.0441 |
0.8879 |
| H9 |
-0.1633 |
-1.6004 |
-0.8879 |
|
-1.2239 |
-1.0441 |
-0.8879 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
F4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5008 |
2.4708 |
1.4165 |
3.4747 |
2.6735 |
2.2047 |
1.0999 |
1.0999 |
| C2 |
1.5008 |
|
1.3279 |
2.3979 |
2.1160 |
2.0899 |
1.0879 |
2.1442 |
2.1442 |
| C3 |
2.4708 |
1.3279 |
| 2.7007 |
1.0845 |
1.0846 |
2.1213 |
3.1891 |
3.1891 |
| F4 |
1.4165 |
2.3979 |
2.7007 |
| 3.7825 |
2.3011 |
3.3804 |
2.0593 |
2.0593 |
| H5 |
3.4747 |
2.1160 |
1.0845 |
3.7825 |
| 1.8592 |
2.4918 |
4.1198 |
4.1198 |
| H6 |
2.6735 |
2.0899 |
1.0846 |
2.3011 |
1.8592 |
| 3.0759 |
3.4386 |
3.4386 |
| H7 |
2.2047 |
1.0879 |
2.1213 |
3.3804 |
2.4918 |
3.0759 |
| 2.5557 |
2.5557 |
| H8 |
1.0999 |
2.1442 |
3.1891 |
2.0593 |
4.1198 |
3.4386 |
2.5557 |
| 1.7757 |
| H9 |
1.0999 |
2.1442 |
3.1891 |
2.0593 |
4.1198 |
3.4386 |
2.5557 |
1.7757 |
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Maximum atom distance is 4.1198Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
121.613 |
|
C2 |
C1 |
F4 |
110.532 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
115.871 |
|
C2 |
C1 |
H8 |
110.111 |
|
C2 |
C1 |
H9 |
110.111 |
|
C2 |
C3 |
H5 |
122.277 |
|
C2 |
C3 |
H6 |
119.723 |
|
C3 |
C2 |
H7 |
122.516 |
|
F4 |
C1 |
H8 |
109.194 |
|
F4 |
C1 |
H9 |
109.194 |
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H5 |
C3 |
H6 |
118.001 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.