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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
M06-2X/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
-0.9773 |
0.0000 |
|
-0.7171 |
-0.6640 |
0.0000 |
| C2 |
-0.9570 |
0.2285 |
0.0000 |
|
0.8179 |
-0.5469 |
0.0000 |
| C3 |
-0.5295 |
1.4810 |
0.0000 |
|
1.4464 |
0.6178 |
0.0000 |
| F4 |
1.3383 |
-0.5774 |
0.0000 |
|
-1.3330 |
0.5896 |
0.0000 |
| H5 |
-1.2127 |
2.3320 |
0.0000 |
|
2.5350 |
0.6947 |
0.0000 |
| H6 |
0.5400 |
1.7042 |
0.0000 |
|
0.8835 |
1.5542 |
0.0000 |
| H7 |
-2.0235 |
-0.0185 |
0.0000 |
|
1.3613 |
-1.4972 |
0.0000 |
| H8 |
-0.2146 |
-1.6071 |
0.8928 |
|
-1.0333 |
-1.2494 |
0.8928 |
| H9 |
-0.2146 |
-1.6071 |
-0.8928 |
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-1.0333 |
-1.2494 |
-0.8928 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
F4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5395 |
2.5147 |
1.3967 |
3.5245 |
2.7354 |
2.2392 |
1.1135 |
1.1135 |
| C2 |
1.5395 |
|
1.3234 |
2.4327 |
2.1189 |
2.1021 |
1.0947 |
2.1721 |
2.1721 |
| C3 |
2.5147 |
1.3234 |
| 2.7795 |
1.0913 |
1.0926 |
2.1167 |
3.2299 |
3.2299 |
| F4 |
1.3967 |
2.4327 |
2.7795 |
| 3.8694 |
2.4173 |
3.4079 |
2.0661 |
2.0661 |
| H5 |
3.5245 |
2.1189 |
1.0913 |
3.8694 |
| 1.8618 |
2.4864 |
4.1605 |
4.1605 |
| H6 |
2.7354 |
2.1021 |
1.0926 |
2.4173 |
1.8618 |
| 3.0886 |
3.5116 |
3.5116 |
| H7 |
2.2392 |
1.0947 |
2.1167 |
3.4079 |
2.4864 |
3.0886 |
| 2.5677 |
2.5677 |
| H8 |
1.1135 |
2.1721 |
3.2299 |
2.0661 |
4.1605 |
3.5116 |
2.5677 |
| 1.7857 |
| H9 |
1.1135 |
2.1721 |
3.2299 |
2.0661 |
4.1605 |
3.5116 |
2.5677 |
1.7857 |
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Maximum atom distance is 4.1605Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
122.717 |
|
C2 |
C1 |
F4 |
111.801 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
115.396 |
|
C2 |
C1 |
H8 |
108.858 |
|
C2 |
C1 |
H9 |
108.858 |
|
C2 |
C3 |
H5 |
122.394 |
|
C2 |
C3 |
H6 |
120.638 |
|
C3 |
C2 |
H7 |
121.888 |
|
F4 |
C1 |
H8 |
110.277 |
|
F4 |
C1 |
H9 |
110.277 |
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H5 |
C3 |
H6 |
116.969 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.