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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
B3PW91/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.9422 |
-0.2068 |
0.0000 |
|
-0.7099 |
-0.6532 |
0.0000 |
| C2 |
0.0000 |
0.9538 |
0.0000 |
|
0.7813 |
-0.5471 |
0.0000 |
| C3 |
1.3259 |
0.8435 |
0.0000 |
|
1.4515 |
0.6023 |
0.0000 |
| F4 |
-0.2678 |
-1.4127 |
0.0000 |
|
-1.3108 |
0.5909 |
0.0000 |
| H5 |
1.9665 |
1.7205 |
0.0000 |
|
2.5373 |
0.6240 |
0.0000 |
| H6 |
1.8069 |
-0.1298 |
0.0000 |
|
0.9301 |
1.5546 |
0.0000 |
| H7 |
-0.4792 |
1.9334 |
0.0000 |
|
1.3088 |
-1.5015 |
0.0000 |
| H8 |
-1.5929 |
-0.1762 |
0.8866 |
|
-1.0580 |
-1.2037 |
0.8866 |
| H9 |
-1.5929 |
-0.1762 |
-0.8866 |
|
-1.0580 |
-1.2037 |
-0.8866 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
F4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.4950 |
2.4996 |
1.3816 |
3.4894 |
2.7502 |
2.1897 |
1.1002 |
1.1002 |
| C2 |
1.4950 |
|
1.3305 |
2.3816 |
2.1107 |
2.1069 |
1.0905 |
2.1448 |
2.1448 |
| C3 |
2.4996 |
1.3305 |
| 2.7623 |
1.0861 |
1.0857 |
2.1086 |
3.2164 |
3.2164 |
| F4 |
1.3816 |
2.3816 |
2.7623 |
| 3.8483 |
2.4393 |
3.3528 |
2.0176 |
2.0176 |
| H5 |
3.4894 |
2.1107 |
1.0861 |
3.8483 |
| 1.8572 |
2.4550 |
4.1295 |
4.1295 |
| H6 |
2.7502 |
2.1069 |
1.0857 |
2.4393 |
1.8572 |
| 3.0795 |
3.5138 |
3.5138 |
| H7 |
2.1897 |
1.0905 |
2.1086 |
3.3528 |
2.4550 |
3.0795 |
| 2.5449 |
2.5449 |
| H8 |
1.1002 |
2.1448 |
3.2164 |
2.0176 |
4.1295 |
3.5138 |
2.5449 |
| 1.7733 |
| H9 |
1.1002 |
2.1448 |
3.2164 |
2.0176 |
4.1295 |
3.5138 |
2.5449 |
1.7733 |
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Maximum atom distance is 4.1295Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
124.316 |
|
C2 |
C1 |
F4 |
111.712 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
114.860 |
|
C2 |
C1 |
H8 |
110.557 |
|
C2 |
C1 |
H9 |
110.557 |
|
C2 |
C3 |
H5 |
121.392 |
|
C2 |
C3 |
H6 |
121.052 |
|
C3 |
C2 |
H7 |
120.824 |
|
F4 |
C1 |
H8 |
108.238 |
|
F4 |
C1 |
H9 |
108.238 |
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H5 |
C3 |
H6 |
117.556 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.