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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
CCD/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.9517 |
-0.2008 |
0.0000 |
|
-0.7125 |
-0.6620 |
0.0000 |
| C2 |
0.0000 |
0.9585 |
0.0000 |
|
0.7833 |
-0.5524 |
0.0000 |
| C3 |
1.3282 |
0.8323 |
0.0000 |
|
1.4456 |
0.6058 |
0.0000 |
| F4 |
-0.2640 |
-1.4094 |
0.0000 |
|
-1.3039 |
0.5965 |
0.0000 |
| H5 |
1.9774 |
1.7036 |
0.0000 |
|
2.5318 |
0.6342 |
0.0000 |
| H6 |
1.8030 |
-0.1442 |
0.0000 |
|
0.9212 |
1.5565 |
0.0000 |
| H7 |
-0.4696 |
1.9435 |
0.0000 |
|
1.3176 |
-1.5038 |
0.0000 |
| H8 |
-1.5968 |
-0.1792 |
0.8892 |
|
-1.0667 |
-1.2017 |
0.8892 |
| H9 |
-1.5968 |
-0.1792 |
-0.8892 |
|
-1.0667 |
-1.2017 |
-0.8892 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
F4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.4998 |
2.5029 |
1.3905 |
3.4937 |
2.7552 |
2.1978 |
1.0988 |
1.0988 |
| C2 |
1.4998 |
|
1.3341 |
2.3825 |
2.1131 |
2.1134 |
1.0912 |
2.1528 |
2.1528 |
| C3 |
2.5029 |
1.3341 |
| 2.7495 |
1.0866 |
1.0858 |
2.1135 |
3.2201 |
3.2201 |
| F4 |
1.3905 |
2.3825 |
2.7495 |
| 3.8360 |
2.4234 |
3.3592 |
2.0200 |
2.0200 |
| H5 |
3.4937 |
2.1131 |
1.0866 |
3.8360 |
| 1.8560 |
2.4587 |
4.1365 |
4.1365 |
| H6 |
2.7552 |
2.1134 |
1.0858 |
2.4234 |
1.8560 |
| 3.0859 |
3.5143 |
3.5143 |
| H7 |
2.1978 |
1.0912 |
2.1135 |
3.3592 |
2.4587 |
3.0859 |
| 2.5626 |
2.5626 |
| H8 |
1.0988 |
2.1528 |
3.2201 |
2.0200 |
4.1365 |
3.5143 |
2.5626 |
| 1.7784 |
| H9 |
1.0988 |
2.1528 |
3.2201 |
2.0200 |
4.1365 |
3.5143 |
2.5626 |
1.7784 |
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Maximum atom distance is 4.1365Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
123.956 |
|
C2 |
C1 |
F4 |
110.978 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
115.127 |
|
C2 |
C1 |
H8 |
110.939 |
|
C2 |
C1 |
H9 |
110.939 |
|
C2 |
C3 |
H5 |
121.263 |
|
C2 |
C3 |
H6 |
121.359 |
|
C3 |
C2 |
H7 |
120.917 |
|
F4 |
C1 |
H8 |
107.903 |
|
F4 |
C1 |
H9 |
107.903 |
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H5 |
C3 |
H6 |
117.378 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.