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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
B3LYPultrafine/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.9394 |
-0.2092 |
0.0000 |
|
0.3639 |
-0.8910 |
0.0000 |
| C2 |
0.0000 |
0.9507 |
0.0000 |
|
0.7809 |
0.5422 |
0.0000 |
| C3 |
1.3212 |
0.8614 |
0.0000 |
|
-0.0460 |
1.5765 |
0.0000 |
| F4 |
-0.2662 |
-1.4237 |
0.0000 |
|
-1.0176 |
-1.0306 |
0.0000 |
| H5 |
1.9417 |
1.7465 |
0.0000 |
|
0.3273 |
2.5910 |
0.0000 |
| H6 |
1.8188 |
-0.0983 |
0.0000 |
|
-1.1180 |
1.4379 |
0.0000 |
| H7 |
-0.4882 |
1.9206 |
0.0000 |
|
1.8561 |
0.6943 |
0.0000 |
| H8 |
-1.5836 |
-0.1863 |
0.8847 |
|
0.7501 |
-1.4070 |
0.8847 |
| H9 |
-1.5836 |
-0.1863 |
-0.8847 |
|
0.7501 |
-1.4070 |
-0.8847 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
F4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.4926 |
2.5013 |
1.3885 |
3.4821 |
2.7604 |
2.1771 |
1.0947 |
1.0947 |
| C2 |
1.4926 |
|
1.3242 |
2.3892 |
2.0984 |
2.0996 |
1.0859 |
2.1408 |
2.1408 |
| C3 |
2.5013 |
1.3242 |
| 2.7823 |
1.0809 |
1.0810 |
2.0967 |
3.2122 |
3.2122 |
| F4 |
1.3885 |
2.3892 |
2.7823 |
| 3.8633 |
2.4706 |
3.3516 |
2.0123 |
2.0123 |
| H5 |
3.4821 |
2.0984 |
1.0809 |
3.8633 |
| 1.8489 |
2.4361 |
4.1165 |
4.1165 |
| H6 |
2.7604 |
2.0996 |
1.0810 |
2.4706 |
1.8489 |
| 3.0656 |
3.5166 |
3.5166 |
| H7 |
2.1771 |
1.0859 |
2.0967 |
3.3516 |
2.4361 |
3.0656 |
| 2.5341 |
2.5341 |
| H8 |
1.0947 |
2.1408 |
3.2122 |
2.0123 |
4.1165 |
3.5166 |
2.5341 |
| 1.7695 |
| H9 |
1.0947 |
2.1408 |
3.2122 |
2.0123 |
4.1165 |
3.5166 |
2.5341 |
1.7695 |
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Maximum atom distance is 4.1165Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
125.136 |
|
C2 |
C1 |
F4 |
111.998 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
114.279 |
|
C2 |
C1 |
H8 |
110.737 |
|
C2 |
C1 |
H9 |
110.737 |
|
C2 |
C3 |
H5 |
121.162 |
|
C2 |
C3 |
H6 |
121.272 |
|
C3 |
C2 |
H7 |
120.585 |
|
F4 |
C1 |
H8 |
107.676 |
|
F4 |
C1 |
H9 |
107.676 |
|
H5 |
C3 |
H6 |
117.566 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.