|
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' CS trans
1910171554
InChI=1S/C3H7F/c1-2-3-4/h2-3H2,1H3 INChIKey=JRHNUZCXXOTJCA-UHFFFAOYSA-N
LSDA/6-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.1044 |
-0.7736 |
0.0000 |
|
0.6006 |
-0.4985 |
0.0000 |
| C2 |
0.0000 |
0.7239 |
0.0000 |
|
-0.4902 |
0.5326 |
0.0000 |
| C3 |
-1.4478 |
1.1754 |
0.0000 |
|
-1.8613 |
-0.1155 |
0.0000 |
| F4 |
1.4725 |
-1.1620 |
0.0000 |
|
1.8704 |
0.1421 |
0.0000 |
| H5 |
-0.3789 |
-1.2053 |
0.8986 |
|
0.5374 |
-1.1435 |
0.8986 |
| H6 |
-0.3789 |
-1.2053 |
-0.8986 |
|
0.5374 |
-1.1435 |
-0.8986 |
| H7 |
0.5321 |
1.1169 |
-0.8867 |
|
-0.3648 |
1.1821 |
-0.8867 |
| H8 |
0.5321 |
1.1169 |
0.8867 |
|
-0.3648 |
1.1821 |
0.8867 |
| H9 |
-1.5269 |
2.2750 |
0.0000 |
|
-2.6640 |
0.6400 |
0.0000 |
| H10 |
-1.9856 |
0.8029 |
-0.8915 |
|
-2.0047 |
-0.7538 |
-0.8915 |
| H11 |
-1.9856 |
0.8029 |
0.8915 |
|
-2.0047 |
-0.7538 |
0.8915 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
F4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5011 |
2.4915 |
1.4222 |
1.1079 |
1.1079 |
2.1314 |
2.1314 |
3.4575 |
2.7655 |
2.7655 |
| C2 |
1.5011 |
|
1.5166 |
2.3926 |
2.1616 |
2.1616 |
1.1063 |
1.1063 |
2.1765 |
2.1780 |
2.1780 |
| C3 |
2.4915 |
1.5166 |
| 3.7405 |
2.7600 |
2.7600 |
2.1702 |
2.1702 |
1.1024 |
1.1058 |
1.1058 |
| F4 |
1.4222 |
2.3926 |
3.7405 |
| 2.0584 |
2.0584 |
2.6199 |
2.6199 |
4.5617 |
4.0760 |
4.0760 |
| H5 |
1.1079 |
2.1616 |
2.7600 |
2.0584 |
| 1.7971 |
3.0675 |
2.4945 |
3.7733 |
3.1334 |
2.5718 |
| H6 |
1.1079 |
2.1616 |
2.7600 |
2.0584 |
1.7971 |
| 2.4945 |
3.0675 |
3.7733 |
2.5718 |
3.1334 |
| H7 |
2.1314 |
1.1063 |
2.1702 |
2.6199 |
3.0675 |
2.4945 |
| 1.7735 |
2.5232 |
2.5372 |
3.0983 |
| H8 |
2.1314 |
1.1063 |
2.1702 |
2.6199 |
2.4945 |
3.0675 |
1.7735 |
| 2.5232 |
3.0983 |
2.5372 |
| H9 |
3.4575 |
2.1765 |
1.1024 |
4.5617 |
3.7733 |
3.7733 |
2.5232 |
2.5232 |
| 1.7811 |
1.7811 |
| H10 |
2.7655 |
2.1780 |
1.1058 |
4.0760 |
3.1334 |
2.5718 |
2.5372 |
3.0983 |
1.7811 |
| 1.7829 |
| H11 |
2.7655 |
2.1780 |
1.1058 |
4.0760 |
2.5718 |
3.1334 |
3.0983 |
2.5372 |
1.7811 |
1.7829 |
|
Maximum atom distance is 4.5617Å
between atoms F4 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
111.308 |
|
C2 |
C1 |
F4 |
109.837 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
108.721 |
|
C1 |
C2 |
H8 |
108.721 |
|
C2 |
C1 |
H5 |
111.004 |
|
C2 |
C1 |
H6 |
111.004 |
|
C2 |
C3 |
H9 |
111.435 |
|
C2 |
C3 |
H10 |
111.347 |
|
C2 |
C3 |
H11 |
111.347 |
|
C3 |
C2 |
H7 |
110.694 |
|
C3 |
C2 |
H8 |
110.694 |
|
F4 |
C1 |
H5 |
108.251 |
|
F4 |
C1 |
H6 |
108.251 |
|
H5 |
C1 |
H6 |
108.404 |
|
H7 |
C2 |
H8 |
106.556 |
|
H9 |
C3 |
H10 |
107.526 |
|
H9 |
C3 |
H11 |
107.526 |
|
H10 |
C3 |
H11 |
107.451 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.