|
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 CH2FCH2CH3 (1-Fluoropropane)
1A C1 gauche
1910171554
InChI=1S/C3H7F/c1-2-3-4/h2-3H2,1H3 INChIKey=JRHNUZCXXOTJCA-UHFFFAOYSA-N
HF/6-31G(2df,p)
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8108 |
0.4962 |
0.2924 |
|
0.7717 |
0.5577 |
0.2874 |
| C2 |
-0.5845 |
0.6618 |
-0.2748 |
|
-0.6247 |
0.6132 |
-0.2982 |
| C3 |
-1.5259 |
-0.4757 |
0.1165 |
|
-1.4914 |
-0.5754 |
0.1135 |
| F4 |
1.3710 |
-0.6564 |
-0.1721 |
|
1.4143 |
-0.5657 |
-0.1406 |
| H5 |
1.4529 |
1.3206 |
0.0002 |
|
1.3599 |
1.4161 |
-0.0199 |
| H6 |
0.7894 |
0.4416 |
1.3768 |
|
0.7411 |
0.5296 |
1.3727 |
| H7 |
-0.5127 |
0.7285 |
-1.3574 |
|
-0.5446 |
0.6568 |
-1.3814 |
| H8 |
-0.9769 |
1.6141 |
0.0758 |
|
-1.0850 |
1.5453 |
0.0231 |
| H9 |
-2.5092 |
-0.3317 |
-0.3197 |
|
-2.4769 |
-0.5100 |
-0.3364 |
| H10 |
-1.1393 |
-1.4286 |
-0.2270 |
|
-1.0370 |
-1.5082 |
-0.2007 |
| H11 |
-1.6448 |
-0.5313 |
1.1956 |
|
-1.6191 |
-0.6112 |
1.1923 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
F4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5153 |
2.5369 |
1.3631 |
1.0850 |
1.0860 |
2.1277 |
2.1196 |
3.4759 |
2.7888 |
2.8109 |
| C2 |
1.5153 |
|
1.5275 |
2.3605 |
2.1589 |
2.1597 |
1.0870 |
1.0881 |
2.1664 |
2.1633 |
2.1702 |
| C3 |
2.5369 |
1.5275 |
| 2.9168 |
3.4805 |
2.7912 |
2.1562 |
2.1611 |
1.0852 |
1.0842 |
1.0870 |
| F4 |
1.3631 |
2.3605 |
2.9168 |
| 1.9862 |
1.9857 |
2.6213 |
3.2756 |
3.8965 |
2.6270 |
3.3137 |
| H5 |
1.0850 |
2.1589 |
3.4805 |
1.9862 |
| 1.7629 |
2.4612 |
2.4487 |
4.3047 |
3.7854 |
3.8018 |
| H6 |
1.0860 |
2.1597 |
2.7912 |
1.9857 |
1.7629 |
| 3.0420 |
2.4875 |
3.7890 |
3.1289 |
2.6277 |
| H7 |
2.1277 |
1.0870 |
2.1562 |
2.6213 |
2.4612 |
3.0420 |
| 1.7476 |
2.4874 |
2.5147 |
3.0637 |
| H8 |
2.1196 |
1.0881 |
2.1611 |
3.2756 |
2.4487 |
2.4875 |
1.7476 |
| 2.5081 |
3.0621 |
2.5105 |
| H9 |
3.4759 |
2.1664 |
1.0852 |
3.8965 |
4.3047 |
3.7890 |
2.4874 |
2.5081 |
| 1.7573 |
1.7558 |
| H10 |
2.7888 |
2.1633 |
1.0842 |
2.6270 |
3.7854 |
3.1289 |
2.5147 |
3.0621 |
1.7573 |
| 1.7562 |
| H11 |
2.8109 |
2.1702 |
1.0870 |
3.3137 |
3.8018 |
2.6277 |
3.0637 |
2.5105 |
1.7558 |
1.7562 |
|
Maximum atom distance is 4.3047Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
112.968 |
|
C2 |
C1 |
F4 |
110.077 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
108.581 |
|
C1 |
C2 |
H8 |
107.885 |
|
C2 |
C1 |
H5 |
111.171 |
|
C2 |
C1 |
H6 |
111.173 |
|
C2 |
C3 |
H9 |
110.891 |
|
C2 |
C3 |
H10 |
110.706 |
|
C2 |
C3 |
H11 |
111.088 |
|
C3 |
C2 |
H7 |
109.974 |
|
C3 |
C2 |
H8 |
110.299 |
|
F4 |
C1 |
H5 |
107.908 |
|
F4 |
C1 |
H6 |
107.807 |
|
H5 |
C1 |
H6 |
108.584 |
|
H7 |
C2 |
H8 |
106.925 |
|
H9 |
C3 |
H10 |
108.200 |
|
H9 |
C3 |
H11 |
107.863 |
|
H10 |
C3 |
H11 |
107.970 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.