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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
PBEPBE/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.9427 |
-0.2068 |
0.0000 |
|
0.3621 |
-0.8946 |
0.0000 |
| C2 |
0.0000 |
0.9581 |
0.0000 |
|
0.7905 |
0.5414 |
0.0000 |
| C3 |
1.3310 |
0.8402 |
0.0000 |
|
-0.0590 |
1.5729 |
0.0000 |
| F4 |
-0.2695 |
-1.4133 |
0.0000 |
|
-1.0137 |
-1.0209 |
0.0000 |
| H5 |
1.9851 |
1.7142 |
0.0000 |
|
0.2925 |
2.6065 |
0.0000 |
| H6 |
1.8031 |
-0.1447 |
0.0000 |
|
-1.1383 |
1.4059 |
0.0000 |
| H7 |
-0.4855 |
1.9416 |
0.0000 |
|
1.8762 |
0.6966 |
0.0000 |
| H8 |
-1.6038 |
-0.1702 |
0.8910 |
|
0.7658 |
-1.4194 |
0.8910 |
| H9 |
-1.6038 |
-0.1702 |
-0.8910 |
|
0.7658 |
-1.4194 |
-0.8910 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
F4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.4986 |
2.5032 |
1.3816 |
3.5017 |
2.7465 |
2.1965 |
1.1101 |
1.1101 |
| C2 |
1.4986 |
|
1.3362 |
2.3867 |
2.1242 |
2.1136 |
1.0968 |
2.1539 |
2.1539 |
| C3 |
2.5032 |
1.3362 |
| 2.7640 |
1.0917 |
1.0921 |
2.1244 |
3.2293 |
3.2293 |
| F4 |
1.3816 |
2.3867 |
2.7640 |
| 3.8554 |
2.4300 |
3.3618 |
2.0297 |
2.0297 |
| H5 |
3.5017 |
2.1242 |
1.0917 |
3.8554 |
| 1.8678 |
2.4811 |
4.1504 |
4.1504 |
| H6 |
2.7465 |
2.1136 |
1.0921 |
2.4300 |
1.8678 |
| 3.0968 |
3.5216 |
3.5216 |
| H7 |
2.1965 |
1.0968 |
2.1244 |
3.3618 |
2.4811 |
3.0968 |
| 2.5504 |
2.5504 |
| H8 |
1.1101 |
2.1539 |
3.2293 |
2.0297 |
4.1504 |
3.5216 |
2.5504 |
| 1.7820 |
| H9 |
1.1101 |
2.1539 |
3.2293 |
2.0297 |
4.1504 |
3.5216 |
2.5504 |
1.7820 |
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Maximum atom distance is 4.1504Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
123.914 |
|
C2 |
C1 |
F4 |
111.859 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
114.747 |
|
C2 |
C1 |
H8 |
110.429 |
|
C2 |
C1 |
H9 |
110.429 |
|
C2 |
C3 |
H5 |
121.744 |
|
C2 |
C3 |
H6 |
120.676 |
|
C3 |
C2 |
H7 |
121.339 |
|
F4 |
C1 |
H8 |
108.600 |
|
F4 |
C1 |
H9 |
108.600 |
|
H5 |
C3 |
H6 |
117.580 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.