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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
M06-2X/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8019 |
0.5131 |
0.2938 |
|
0.7598 |
0.5763 |
0.2886 |
| C2 |
-0.5920 |
0.6717 |
-0.2788 |
|
-0.6349 |
0.6204 |
-0.3022 |
| C3 |
-1.5012 |
-0.4874 |
0.1192 |
|
-1.4640 |
-0.5903 |
0.1163 |
| F4 |
1.3578 |
-0.6655 |
-0.1733 |
|
1.4037 |
-0.5709 |
-0.1420 |
| H5 |
1.4578 |
1.3389 |
-0.0032 |
|
1.3587 |
1.4392 |
-0.0229 |
| H6 |
0.7725 |
0.4602 |
1.3893 |
|
0.7209 |
0.5489 |
1.3848 |
| H7 |
-0.5146 |
0.7353 |
-1.3700 |
|
-0.5490 |
0.6620 |
-1.3938 |
| H8 |
-1.0037 |
1.6259 |
0.0708 |
|
-1.1177 |
1.5513 |
0.0184 |
| H9 |
-2.4955 |
-0.3843 |
-0.3228 |
|
-2.4577 |
-0.5697 |
-0.3384 |
| H10 |
-1.0714 |
-1.4344 |
-0.2163 |
|
-0.9639 |
-1.5124 |
-0.1901 |
| H11 |
-1.6174 |
-0.5362 |
1.2072 |
|
-1.5896 |
-0.6200 |
1.2040 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
F4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5153 |
2.5171 |
1.3842 |
1.0956 |
1.0972 |
2.1332 |
2.1327 |
3.4725 |
2.7500 |
2.7908 |
| C2 |
1.5153 |
|
1.5259 |
2.3666 |
2.1732 |
2.1655 |
1.0958 |
1.0965 |
2.1772 |
2.1609 |
2.1723 |
| C3 |
2.5171 |
1.5259 |
| 2.8794 |
3.4794 |
2.7714 |
2.1647 |
2.1716 |
1.0930 |
1.0928 |
1.0953 |
| F4 |
1.3842 |
2.3666 |
2.8794 |
| 2.0141 |
2.0128 |
2.6268 |
3.2995 |
3.8664 |
2.5483 |
3.2824 |
| H5 |
1.0956 |
2.1732 |
3.4794 |
2.0141 |
| 1.7835 |
2.4744 |
2.4793 |
4.3244 |
3.7595 |
3.7997 |
| H6 |
1.0972 |
2.1655 |
2.7714 |
2.0128 |
1.7835 |
| 3.0571 |
2.5004 |
3.7847 |
3.0931 |
2.5956 |
| H7 |
2.1332 |
1.0958 |
2.1647 |
2.6268 |
2.4744 |
3.0571 |
| 1.7631 |
2.5048 |
2.5197 |
3.0781 |
| H8 |
2.1327 |
1.0965 |
2.1716 |
3.2995 |
2.4793 |
2.5004 |
1.7631 |
| 2.5340 |
3.0745 |
2.5185 |
| H9 |
3.4725 |
2.1772 |
1.0930 |
3.8664 |
4.3244 |
3.7847 |
2.5048 |
2.5340 |
| 1.7726 |
1.7706 |
| H10 |
2.7500 |
2.1609 |
1.0928 |
2.5483 |
3.7595 |
3.0931 |
2.5197 |
3.0745 |
1.7726 |
| 1.7695 |
| H11 |
2.7908 |
2.1723 |
1.0953 |
3.2824 |
3.7997 |
2.5956 |
3.0781 |
2.5185 |
1.7706 |
1.7695 |
|
Maximum atom distance is 4.3244Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
111.718 |
|
C2 |
C1 |
F4 |
109.329 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
108.503 |
|
C1 |
C2 |
H8 |
108.421 |
|
C2 |
C1 |
H5 |
111.676 |
|
C2 |
C1 |
H6 |
110.956 |
|
C2 |
C3 |
H9 |
111.404 |
|
C2 |
C3 |
H10 |
110.115 |
|
C2 |
C3 |
H11 |
110.864 |
|
C3 |
C2 |
H7 |
110.239 |
|
C3 |
C2 |
H8 |
110.740 |
|
F4 |
C1 |
H5 |
108.054 |
|
F4 |
C1 |
H6 |
107.858 |
|
H5 |
C1 |
H6 |
108.849 |
|
H7 |
C2 |
H8 |
107.072 |
|
H9 |
C3 |
H10 |
108.385 |
|
H9 |
C3 |
H11 |
108.023 |
|
H10 |
C3 |
H11 |
107.939 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.