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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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Geometry for CH2FCH2CH3 (1-Fluoropropane)
1A C1 gauche
1910171554
InChI=1S/C3H7F/c1-2-3-4/h2-3H2,1H3 INChIKey=JRHNUZCXXOTJCA-UHFFFAOYSA-N
TPSSh/TZVP
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.7943 |
0.5173 |
0.2997 |
|
-0.8335 |
0.4684 |
0.2723 |
| C2 |
-0.5976 |
0.6505 |
-0.2864 |
|
0.5534 |
0.6819 |
-0.3017 |
| C3 |
-1.5390 |
-0.4844 |
0.1186 |
|
1.5679 |
-0.3679 |
0.1534 |
| F4 |
1.4116 |
-0.6553 |
-0.1702 |
|
-1.3585 |
-0.7608 |
-0.1640 |
| H5 |
1.4358 |
1.3534 |
0.0079 |
|
-1.5291 |
1.2459 |
-0.0558 |
| H6 |
0.7659 |
0.4452 |
1.3916 |
|
-0.8156 |
0.4354 |
1.3663 |
| H7 |
-0.5156 |
0.7058 |
-1.3765 |
|
0.4831 |
0.6944 |
-1.3940 |
| H8 |
-0.9996 |
1.6138 |
0.0500 |
|
0.8806 |
1.6825 |
0.0059 |
| H9 |
-2.5268 |
-0.3491 |
-0.3283 |
|
2.5497 |
-0.1768 |
-0.2863 |
| H10 |
-1.1469 |
-1.4491 |
-0.2097 |
|
1.2507 |
-1.3689 |
-0.1460 |
| H11 |
-1.6639 |
-0.5220 |
1.2051 |
|
1.6797 |
-0.3598 |
1.2419 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
F4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5161 |
2.5456 |
1.4060 |
1.0936 |
1.0947 |
2.1356 |
2.1173 |
3.4892 |
2.8097 |
2.8182 |
| C2 |
1.5161 |
|
1.5292 |
2.3991 |
2.1715 |
2.1719 |
1.0946 |
1.0967 |
2.1732 |
2.1716 |
2.1763 |
| C3 |
2.5456 |
1.5292 |
| 2.9696 |
3.4985 |
2.7924 |
2.1678 |
2.1676 |
1.0926 |
1.0918 |
1.0943 |
| F4 |
1.4060 |
2.3991 |
2.9696 |
| 2.0168 |
2.0167 |
2.6499 |
3.3184 |
3.9535 |
2.6791 |
3.3716 |
| H5 |
1.0936 |
2.1715 |
3.4985 |
2.0168 |
| 1.7856 |
2.4787 |
2.4497 |
4.3259 |
3.8173 |
3.8155 |
| H6 |
1.0947 |
2.1719 |
2.7924 |
2.0167 |
1.7856 |
| 3.0615 |
2.5066 |
3.7988 |
3.1323 |
2.6219 |
| H7 |
2.1356 |
1.0946 |
2.1678 |
2.6499 |
2.4787 |
3.0615 |
| 1.7589 |
2.5013 |
2.5306 |
3.0807 |
| H8 |
2.1173 |
1.0967 |
2.1676 |
3.3184 |
2.4497 |
2.5066 |
1.7589 |
| 2.5156 |
3.0774 |
2.5174 |
| H9 |
3.4892 |
2.1732 |
1.0926 |
3.9535 |
4.3259 |
3.7988 |
2.5013 |
2.5156 |
| 1.7686 |
1.7680 |
| H10 |
2.8097 |
2.1716 |
1.0918 |
2.6791 |
3.8173 |
3.1323 |
2.5306 |
3.0774 |
1.7686 |
| 1.7687 |
| H11 |
2.8182 |
2.1763 |
1.0943 |
3.3716 |
3.8155 |
2.6219 |
3.0807 |
2.5174 |
1.7680 |
1.7687 |
|
Maximum atom distance is 4.3259Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
113.426 |
|
C2 |
C1 |
F4 |
110.315 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
108.704 |
|
C1 |
C2 |
H8 |
107.167 |
|
C2 |
C1 |
H5 |
111.605 |
|
C2 |
C1 |
H6 |
111.572 |
|
C2 |
C3 |
H9 |
110.873 |
|
C2 |
C3 |
H10 |
110.797 |
|
C2 |
C3 |
H11 |
111.021 |
|
C3 |
C2 |
H7 |
110.330 |
|
C3 |
C2 |
H8 |
110.181 |
|
F4 |
C1 |
H5 |
106.913 |
|
F4 |
C1 |
H6 |
106.845 |
|
H5 |
C1 |
H6 |
109.374 |
|
H7 |
C2 |
H8 |
106.770 |
|
H9 |
C3 |
H10 |
108.125 |
|
H9 |
C3 |
H11 |
107.888 |
|
H10 |
C3 |
H11 |
108.014 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.