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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 C1 gauche
1910171554
InChI=1S/C3H5F/c1-2-3-4/h2H,1,3H2 INChIKey=QCMKXHXKNIOBBC-UHFFFAOYSA-N
MP2/daug-cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.6079 |
0.4177 |
0.3595 |
|
-0.5898 |
0.5255 |
0.2220 |
| C2 |
0.6483 |
-0.3915 |
0.2649 |
|
0.6505 |
-0.3018 |
0.3598 |
| C3 |
1.7998 |
0.1056 |
-0.2343 |
|
1.7927 |
-0.0188 |
-0.3017 |
| F4 |
-1.6406 |
-0.2137 |
-0.3810 |
|
-1.6550 |
-0.2844 |
-0.2502 |
| H5 |
2.7111 |
-0.4944 |
-0.2692 |
|
2.6934 |
-0.6204 |
-0.1658 |
| H6 |
1.8537 |
1.1297 |
-0.6144 |
|
1.8497 |
0.8281 |
-0.9914 |
| H7 |
0.6024 |
-1.4203 |
0.6357 |
|
0.6013 |
-1.1563 |
1.0419 |
| H8 |
-0.9720 |
0.4915 |
1.3958 |
|
-0.9194 |
0.9359 |
1.1889 |
| H9 |
-0.4702 |
1.4256 |
-0.0598 |
|
-0.4506 |
1.3425 |
-0.5017 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
F4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.4972 |
2.4994 |
1.4190 |
3.4990 |
2.7413 |
2.2180 |
1.1009 |
1.1002 |
| C2 |
1.4972 |
|
1.3499 |
2.3849 |
2.1334 |
2.1308 |
1.0945 |
2.1642 |
2.1583 |
| C3 |
2.4994 |
1.3499 |
| 3.4583 |
1.0917 |
1.0937 |
2.1258 |
3.2387 |
2.6316 |
| F4 |
1.4190 |
2.3849 |
3.4583 |
| 4.3622 |
3.7509 |
2.7424 |
2.0251 |
2.0397 |
| H5 |
3.4990 |
2.1334 |
1.0917 |
4.3622 |
| 1.8687 |
2.4744 |
4.1605 |
3.7217 |
| H6 |
2.7413 |
2.1308 |
1.0937 |
3.7509 |
1.8687 |
| 3.1034 |
3.5261 |
2.4074 |
| H7 |
2.2180 |
1.0945 |
2.1258 |
2.7424 |
2.4744 |
3.1034 |
| 2.5906 |
3.1198 |
| H8 |
1.1009 |
2.1642 |
3.2387 |
2.0251 |
4.1605 |
3.5261 |
2.5906 |
| 1.8008 |
| H9 |
1.1002 |
2.1583 |
2.6316 |
2.0397 |
3.7217 |
2.4074 |
3.1198 |
1.8008 |
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Maximum atom distance is 4.3622Å
between atoms F4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
122.685 |
|
C2 |
C1 |
F4 |
109.702 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
116.837 |
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C2 |
C1 |
H8 |
111.913 |
|
C2 |
C1 |
H9 |
111.469 |
|
C2 |
C3 |
H5 |
121.437 |
|
C2 |
C3 |
H6 |
121.024 |
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C3 |
C2 |
H7 |
120.473 |
|
F4 |
C1 |
H8 |
106.278 |
|
F4 |
C1 |
H9 |
107.447 |
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H5 |
C3 |
H6 |
117.538 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.