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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
B2PLYP/6-31+G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.6035 |
0.4319 |
0.3363 |
|
-0.5861 |
0.5217 |
0.2195 |
| C2 |
0.6473 |
-0.3788 |
0.2616 |
|
0.6489 |
-0.3076 |
0.3395 |
| C3 |
1.7990 |
0.0933 |
-0.2269 |
|
1.7925 |
-0.0148 |
-0.2886 |
| F4 |
-1.6426 |
-0.2265 |
-0.3611 |
|
-1.6562 |
-0.2782 |
-0.2439 |
| H5 |
2.6982 |
-0.5096 |
-0.2421 |
|
2.6812 |
-0.6198 |
-0.1599 |
| H6 |
1.8754 |
1.1005 |
-0.6225 |
|
1.8727 |
0.8431 |
-0.9477 |
| H7 |
0.5842 |
-1.3925 |
0.6458 |
|
0.5816 |
-1.1752 |
0.9890 |
| H8 |
-0.9544 |
0.5474 |
1.3645 |
|
-0.9037 |
0.9231 |
1.1848 |
| H9 |
-0.4763 |
1.4145 |
-0.1215 |
|
-0.4574 |
1.3377 |
-0.4938 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
F4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.4924 |
2.4907 |
1.4141 |
3.4817 |
2.7407 |
2.1989 |
1.0926 |
1.0915 |
| C2 |
1.4924 |
|
1.3372 |
2.3779 |
2.1160 |
2.1163 |
1.0859 |
2.1540 |
2.1506 |
| C3 |
2.4907 |
1.3372 |
| 3.4590 |
1.0828 |
1.0848 |
2.1083 |
3.2125 |
2.6331 |
| F4 |
1.4141 |
2.3779 |
3.4590 |
| 4.3517 |
3.7690 |
2.7078 |
2.0126 |
2.0275 |
| H5 |
3.4817 |
2.1160 |
1.0828 |
4.3517 |
| 1.8478 |
2.4570 |
4.1280 |
3.7141 |
| H6 |
2.7407 |
2.1163 |
1.0848 |
3.7690 |
1.8478 |
| 3.0808 |
3.5017 |
2.4249 |
| H7 |
2.1989 |
1.0859 |
2.1083 |
2.7078 |
2.4570 |
3.0808 |
| 2.5782 |
3.0972 |
| H8 |
1.0926 |
2.1540 |
3.2125 |
2.0126 |
4.1280 |
3.5017 |
2.5782 |
| 1.7857 |
| H9 |
1.0915 |
2.1506 |
2.6331 |
2.0275 |
3.7141 |
2.4249 |
3.0972 |
1.7857 |
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Maximum atom distance is 4.3517Å
between atoms F4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
123.252 |
|
C2 |
C1 |
F4 |
109.769 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
116.151 |
|
C2 |
C1 |
H8 |
111.942 |
|
C2 |
C1 |
H9 |
111.738 |
|
C2 |
C3 |
H5 |
121.589 |
|
C2 |
C3 |
H6 |
121.451 |
|
C3 |
C2 |
H7 |
120.591 |
|
F4 |
C1 |
H8 |
106.106 |
|
F4 |
C1 |
H9 |
107.336 |
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H5 |
C3 |
H6 |
116.960 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.