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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
PBE1PBE/6-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.9556 |
-0.1806 |
0.0000 |
|
-0.6906 |
-0.6848 |
0.0000 |
| C2 |
0.0000 |
0.9643 |
0.0000 |
|
0.7944 |
-0.5467 |
0.0000 |
| C3 |
1.3259 |
0.8311 |
0.0000 |
|
1.4363 |
0.6212 |
0.0000 |
| F4 |
-0.2588 |
-1.4278 |
0.0000 |
|
-1.3229 |
0.5962 |
0.0000 |
| H5 |
1.9837 |
1.6932 |
0.0000 |
|
2.5194 |
0.6743 |
0.0000 |
| H6 |
1.7871 |
-0.1505 |
0.0000 |
|
0.8891 |
1.5575 |
0.0000 |
| H7 |
-0.4679 |
1.9479 |
0.0000 |
|
1.3394 |
-1.4898 |
0.0000 |
| H8 |
-1.5978 |
-0.1645 |
0.8891 |
|
-1.0413 |
-1.2230 |
0.8891 |
| H9 |
-1.5978 |
-0.1645 |
-0.8891 |
|
-1.0413 |
-1.2230 |
-0.8891 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
F4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.4913 |
2.4958 |
1.4286 |
3.4858 |
2.7429 |
2.1837 |
1.0968 |
1.0968 |
| C2 |
1.4913 |
|
1.3326 |
2.4060 |
2.1133 |
2.1063 |
1.0893 |
2.1489 |
2.1489 |
| C3 |
2.4958 |
1.3326 |
| 2.7593 |
1.0844 |
1.0845 |
2.1131 |
3.2140 |
3.2140 |
| F4 |
1.4286 |
2.4060 |
2.7593 |
| 3.8430 |
2.4119 |
3.3822 |
2.0443 |
2.0443 |
| H5 |
3.4858 |
2.1133 |
1.0844 |
3.8430 |
| 1.8541 |
2.4648 |
4.1314 |
4.1314 |
| H6 |
2.7429 |
2.1063 |
1.0845 |
2.4119 |
1.8541 |
| 3.0803 |
3.4997 |
3.4997 |
| H7 |
2.1837 |
1.0893 |
2.1131 |
3.3822 |
2.4648 |
3.0803 |
| 2.5553 |
2.5553 |
| H8 |
1.0968 |
2.1489 |
3.2140 |
2.0443 |
4.1314 |
3.4997 |
2.5553 |
| 1.7781 |
| H9 |
1.0968 |
2.1489 |
3.2140 |
2.0443 |
4.1314 |
3.4997 |
2.5553 |
1.7781 |
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Maximum atom distance is 4.1314Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
124.112 |
|
C2 |
C1 |
F4 |
110.956 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
114.710 |
|
C2 |
C1 |
H8 |
111.338 |
|
C2 |
C1 |
H9 |
111.338 |
|
C2 |
C3 |
H5 |
121.605 |
|
C2 |
C3 |
H6 |
120.903 |
|
C3 |
C2 |
H7 |
121.178 |
|
F4 |
C1 |
H8 |
107.362 |
|
F4 |
C1 |
H9 |
107.362 |
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H5 |
C3 |
H6 |
117.492 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.