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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
MP2/6-311G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.7982 |
0.5149 |
0.2965 |
|
-0.8357 |
0.4673 |
0.2706 |
| C2 |
-0.5935 |
0.6635 |
-0.2828 |
|
0.5505 |
0.6939 |
-0.2962 |
| C3 |
-1.5152 |
-0.4868 |
0.1189 |
|
1.5431 |
-0.3772 |
0.1523 |
| F4 |
1.3782 |
-0.6611 |
-0.1715 |
|
-1.3270 |
-0.7596 |
-0.1674 |
| H5 |
1.4458 |
1.3456 |
0.0018 |
|
-1.5346 |
1.2421 |
-0.0578 |
| H6 |
0.7624 |
0.4537 |
1.3893 |
|
-0.8114 |
0.4420 |
1.3651 |
| H7 |
-0.5113 |
0.7196 |
-1.3733 |
|
0.4802 |
0.7111 |
-1.3889 |
| H8 |
-1.0018 |
1.6210 |
0.0622 |
|
0.8872 |
1.6874 |
0.0235 |
| H9 |
-2.5073 |
-0.3720 |
-0.3250 |
|
2.5313 |
-0.2078 |
-0.2829 |
| H10 |
-1.0971 |
-1.4395 |
-0.2129 |
|
1.1962 |
-1.3661 |
-0.1545 |
| H11 |
-1.6315 |
-0.5274 |
1.2066 |
|
1.6466 |
-0.3767 |
1.2422 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
F4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5147 |
2.5271 |
1.3923 |
1.0938 |
1.0951 |
2.1319 |
2.1256 |
3.4783 |
2.7696 |
2.7961 |
| C2 |
1.5147 |
|
1.5277 |
2.3779 |
2.1691 |
2.1629 |
1.0951 |
1.0966 |
2.1764 |
2.1635 |
2.1712 |
| C3 |
2.5271 |
1.5277 |
| 2.9131 |
3.4841 |
2.7723 |
2.1656 |
2.1702 |
1.0929 |
1.0920 |
1.0947 |
| F4 |
1.3923 |
2.3779 |
2.9131 |
| 2.0154 |
2.0145 |
2.6307 |
3.3056 |
3.8992 |
2.5951 |
3.3129 |
| H5 |
1.0938 |
2.1691 |
3.4841 |
2.0154 |
| 1.7854 |
2.4725 |
2.4637 |
4.3225 |
3.7775 |
3.7987 |
| H6 |
1.0951 |
2.1629 |
2.7723 |
2.0145 |
1.7854 |
| 3.0537 |
2.4972 |
3.7830 |
3.0998 |
2.5936 |
| H7 |
2.1319 |
1.0951 |
2.1656 |
2.6307 |
2.4725 |
3.0537 |
| 1.7646 |
2.5049 |
2.5202 |
3.0767 |
| H8 |
2.1256 |
1.0966 |
2.1702 |
3.3056 |
2.4637 |
2.4972 |
1.7646 |
| 2.5275 |
3.0743 |
2.5144 |
| H9 |
3.4783 |
2.1764 |
1.0929 |
3.8992 |
4.3225 |
3.7830 |
2.5049 |
2.5275 |
| 1.7722 |
1.7712 |
| H10 |
2.7696 |
2.1635 |
1.0920 |
2.5951 |
3.7775 |
3.0998 |
2.5202 |
3.0743 |
1.7722 |
| 1.7699 |
| H11 |
2.7961 |
2.1712 |
1.0947 |
3.3129 |
3.7987 |
2.5936 |
3.0767 |
2.5144 |
1.7712 |
1.7699 |
|
Maximum atom distance is 4.3225Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
112.327 |
|
C2 |
C1 |
F4 |
109.697 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
108.477 |
|
C1 |
C2 |
H8 |
107.904 |
|
C2 |
C1 |
H5 |
111.496 |
|
C2 |
C1 |
H6 |
110.923 |
|
C2 |
C3 |
H9 |
111.210 |
|
C2 |
C3 |
H10 |
110.244 |
|
C2 |
C3 |
H11 |
110.690 |
|
C3 |
C2 |
H7 |
110.223 |
|
C3 |
C2 |
H8 |
110.495 |
|
F4 |
C1 |
H5 |
107.715 |
|
F4 |
C1 |
H6 |
107.569 |
|
H5 |
C1 |
H6 |
109.308 |
|
H7 |
C2 |
H8 |
107.246 |
|
H9 |
C3 |
H10 |
108.410 |
|
H9 |
C3 |
H11 |
108.116 |
|
H10 |
C3 |
H11 |
108.070 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.