|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for CH2CHCH2F (Allyl Fluoride)
1A C1 gauche
1910171554
InChI=1S/C3H5F/c1-2-3-4/h2H,1,3H2 INChIKey=QCMKXHXKNIOBBC-UHFFFAOYSA-N
CCSD/aug-cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.6113 |
0.4300 |
0.3372 |
|
0.6195 |
-0.3307 |
0.4233 |
| C2 |
0.6491 |
-0.3877 |
0.2559 |
|
-0.6375 |
0.4530 |
0.1595 |
| C3 |
1.8115 |
0.0986 |
-0.2237 |
|
-1.8187 |
-0.1277 |
-0.1323 |
| F4 |
-1.6503 |
-0.2232 |
-0.3617 |
|
1.6385 |
0.0898 |
-0.4596 |
| H5 |
2.7207 |
-0.5097 |
-0.2428 |
|
-2.7239 |
0.4663 |
-0.2895 |
| H6 |
1.8859 |
1.1228 |
-0.6067 |
|
-1.9128 |
-1.2163 |
-0.2173 |
| H7 |
0.5858 |
-1.4173 |
0.6286 |
|
-0.5547 |
1.5442 |
0.2335 |
| H8 |
-0.9575 |
0.5429 |
1.3790 |
|
1.0000 |
-0.1594 |
1.4450 |
| H9 |
-0.4783 |
1.4249 |
-0.1190 |
|
0.4645 |
-1.4103 |
0.2617 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
F4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5046 |
2.5089 |
1.4123 |
3.5103 |
2.7581 |
2.2204 |
1.1036 |
1.1026 |
| C2 |
1.5046 |
|
1.3482 |
2.3865 |
2.1343 |
2.1343 |
1.0968 |
2.1699 |
2.1672 |
| C3 |
2.5089 |
1.3482 |
| 3.4794 |
1.0941 |
1.0960 |
2.1276 |
3.2301 |
2.6482 |
| F4 |
1.4123 |
2.3865 |
3.4794 |
| 4.3820 |
3.7916 |
2.7214 |
2.0241 |
2.0369 |
| H5 |
3.5103 |
2.1343 |
1.0941 |
4.3820 |
| 1.8693 |
2.4781 |
4.1554 |
3.7405 |
| H6 |
2.7581 |
2.1343 |
1.0960 |
3.7916 |
1.8693 |
| 3.1094 |
3.5163 |
2.4328 |
| H7 |
2.2204 |
1.0968 |
2.1276 |
2.7214 |
2.4781 |
3.1094 |
| 2.6052 |
3.1255 |
| H8 |
1.1036 |
2.1699 |
3.2301 |
2.0241 |
4.1554 |
3.5163 |
2.6052 |
| 1.8033 |
| H9 |
1.1026 |
2.1672 |
2.6482 |
2.0369 |
3.7405 |
2.4328 |
3.1255 |
1.8033 |
|
Maximum atom distance is 4.3820Å
between atoms F4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
123.059 |
|
C2 |
C1 |
F4 |
109.765 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
116.319 |
|
C2 |
C1 |
H8 |
111.680 |
|
C2 |
C1 |
H9 |
111.524 |
|
C2 |
C3 |
H5 |
121.478 |
|
C2 |
C3 |
H6 |
121.327 |
|
C3 |
C2 |
H7 |
120.613 |
|
F4 |
C1 |
H8 |
106.486 |
|
F4 |
C1 |
H9 |
107.538 |
|
H5 |
C3 |
H6 |
117.195 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.