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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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Geometry for CH2CHCH2F (Allyl Fluoride)
1A' CS cis
1910171554
InChI=1S/C3H5F/c1-2-3-4/h2H,1,3H2 INChIKey=QCMKXHXKNIOBBC-UHFFFAOYSA-N
HSEh1PBE/cc-pVTZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.9361 |
-0.2075 |
0.0000 |
|
-0.7046 |
-0.6503 |
0.0000 |
C2 |
0.0000 |
0.9475 |
0.0000 |
|
0.7781 |
-0.5407 |
0.0000 |
C3 |
1.3192 |
0.8490 |
0.0000 |
|
1.4499 |
0.5989 |
0.0000 |
F4 |
-0.2671 |
-1.4120 |
0.0000 |
|
-1.3120 |
0.5863 |
0.0000 |
H5 |
1.9458 |
1.7311 |
0.0000 |
|
2.5319 |
0.6102 |
0.0000 |
H6 |
1.8067 |
-0.1174 |
0.0000 |
|
0.9345 |
1.5507 |
0.0000 |
H7 |
-0.4826 |
1.9212 |
0.0000 |
|
1.3024 |
-1.4926 |
0.0000 |
H8 |
-1.5820 |
-0.1804 |
0.8850 |
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-1.0509 |
-1.1963 |
0.8850 |
H9 |
-1.5820 |
-0.1804 |
-0.8850 |
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-1.0509 |
-1.1963 |
-0.8850 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
F4 |
H5 |
H6 |
H7 |
H8 |
H9 |
C1 |
|
1.4868 |
2.4905 |
1.3777 |
3.4733 |
2.7442 |
2.1765 |
1.0960 |
1.0960 |
C2 |
1.4868 |
|
1.3228 |
2.3746 |
2.0977 |
2.0972 |
1.0868 |
2.1350 |
2.1350 |
C3 |
2.4905 |
1.3228 |
| 2.7619 |
1.0820 |
1.0824 |
2.0967 |
3.2031 |
3.2031 |
F4 |
1.3777 |
2.3746 |
2.7619 |
| 3.8439 |
2.4447 |
3.3402 |
2.0072 |
2.0072 |
H5 |
3.4733 |
2.0977 |
1.0820 |
3.8439 |
| 1.8537 |
2.4359 |
4.1089 |
4.1089 |
H6 |
2.7442 |
2.0972 |
1.0824 |
2.4447 |
1.8537 |
| 3.0654 |
3.5029 |
3.5029 |
H7 |
2.1765 |
1.0868 |
2.0967 |
3.3402 |
2.4359 |
3.0654 |
| 2.5316 |
2.5316 |
H8 |
1.0960 |
2.1350 |
3.2031 |
2.0072 |
4.1089 |
3.5029 |
2.5316 |
| 1.7699 |
H9 |
1.0960 |
2.1350 |
3.2031 |
2.0072 |
4.1089 |
3.5029 |
2.5316 |
1.7699 |
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Maximum atom distance is 4.1089Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
124.751 |
|
C2 |
C1 |
F4 |
111.928 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H7 |
114.612 |
|
C2 |
C1 |
H8 |
110.601 |
C2 |
C1 |
H9 |
110.601 |
|
C2 |
C3 |
H5 |
121.120 |
C2 |
C3 |
H6 |
121.040 |
|
C3 |
C2 |
H7 |
120.637 |
F4 |
C1 |
H8 |
107.928 |
|
F4 |
C1 |
H9 |
107.928 |
H5 |
C3 |
H6 |
117.840 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.