|
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' CS cis
1910171554
InChI=1S/C3H5F/c1-2-3-4/h2H,1,3H2 INChIKey=QCMKXHXKNIOBBC-UHFFFAOYSA-N
MP2/6-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.9751 |
-0.1740 |
0.0000 |
|
-0.6959 |
-0.7049 |
0.0000 |
| C2 |
0.0000 |
0.9776 |
0.0000 |
|
0.8055 |
-0.5540 |
0.0000 |
| C3 |
1.3421 |
0.8363 |
0.0000 |
|
1.4496 |
0.6320 |
0.0000 |
| F4 |
-0.2586 |
-1.4465 |
0.0000 |
|
-1.3384 |
0.6066 |
0.0000 |
| H5 |
2.0022 |
1.7012 |
0.0000 |
|
2.5363 |
0.6857 |
0.0000 |
| H6 |
1.8064 |
-0.1470 |
0.0000 |
|
0.9025 |
1.5717 |
0.0000 |
| H7 |
-0.4611 |
1.9684 |
0.0000 |
|
1.3605 |
-1.4953 |
0.0000 |
| H8 |
-1.6111 |
-0.1719 |
0.8947 |
|
-1.0546 |
-1.2301 |
0.8947 |
| H9 |
-1.6111 |
-0.1719 |
-0.8947 |
|
-1.0546 |
-1.2301 |
-0.8947 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
F4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.5090 |
2.5279 |
1.4604 |
3.5186 |
2.7816 |
2.2031 |
1.0977 |
1.0977 |
| C2 |
1.5090 |
|
1.3495 |
2.4379 |
2.1289 |
2.1279 |
1.0928 |
2.1720 |
2.1720 |
| C3 |
2.5279 |
1.3495 |
| 2.7881 |
1.0880 |
1.0874 |
2.1291 |
3.2464 |
3.2464 |
| F4 |
1.4604 |
2.4379 |
2.7881 |
| 3.8754 |
2.4398 |
3.4209 |
2.0626 |
2.0626 |
| H5 |
3.5186 |
2.1289 |
1.0880 |
3.8754 |
| 1.8585 |
2.4777 |
4.1672 |
4.1672 |
| H6 |
2.7816 |
2.1279 |
1.0874 |
2.4398 |
1.8585 |
| 3.1010 |
3.5328 |
3.5328 |
| H7 |
2.2031 |
1.0928 |
2.1291 |
3.4209 |
2.4777 |
3.1010 |
| 2.5892 |
2.5892 |
| H8 |
1.0977 |
2.1720 |
3.2464 |
2.0626 |
4.1672 |
3.5328 |
2.5892 |
| 1.7894 |
| H9 |
1.0977 |
2.1720 |
3.2464 |
2.0626 |
4.1672 |
3.5328 |
2.5892 |
1.7894 |
|
Maximum atom distance is 4.1672Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
124.245 |
|
C2 |
C1 |
F4 |
110.360 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
114.786 |
|
C2 |
C1 |
H8 |
111.901 |
|
C2 |
C1 |
H9 |
111.901 |
|
C2 |
C3 |
H5 |
121.338 |
|
C2 |
C3 |
H6 |
121.286 |
|
C3 |
C2 |
H7 |
120.969 |
|
F4 |
C1 |
H8 |
106.612 |
|
F4 |
C1 |
H9 |
106.612 |
|
H5 |
C3 |
H6 |
117.376 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.