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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
B3LYP/aug-cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.7920 |
0.5126 |
0.3025 |
|
0.7529 |
0.5718 |
0.2961 |
| C2 |
-0.5950 |
0.6453 |
-0.2884 |
|
-0.6328 |
0.5965 |
-0.3119 |
| C3 |
-1.5445 |
-0.4801 |
0.1184 |
|
-1.5108 |
-0.5779 |
0.1162 |
| F4 |
1.4177 |
-0.6505 |
-0.1710 |
|
1.4594 |
-0.5596 |
-0.1389 |
| H5 |
1.4305 |
1.3524 |
0.0231 |
|
1.3379 |
1.4442 |
0.0001 |
| H6 |
0.7606 |
0.4333 |
1.3917 |
|
0.7140 |
0.5198 |
1.3867 |
| H7 |
-0.5073 |
0.6938 |
-1.3763 |
|
-0.5357 |
0.6216 |
-1.3999 |
| H8 |
-0.9935 |
1.6115 |
0.0358 |
|
-1.0978 |
1.5426 |
-0.0184 |
| H9 |
-2.5288 |
-0.3415 |
-0.3293 |
|
-2.4968 |
-0.5168 |
-0.3449 |
| H10 |
-1.1627 |
-1.4487 |
-0.2029 |
|
-1.0623 |
-1.5274 |
-0.1745 |
| H11 |
-1.6730 |
-0.5134 |
1.2022 |
|
-1.6496 |
-0.5906 |
1.1992 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
F4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5135 |
2.5453 |
1.4030 |
1.0913 |
1.0925 |
2.1306 |
2.1135 |
3.4866 |
2.8148 |
2.8176 |
| C2 |
1.5135 |
|
1.5275 |
2.3966 |
2.1679 |
2.1692 |
1.0926 |
1.0943 |
2.1714 |
2.1712 |
2.1740 |
| C3 |
2.5453 |
1.5275 |
| 2.9811 |
3.4953 |
2.7873 |
2.1652 |
2.1646 |
1.0902 |
1.0895 |
1.0919 |
| F4 |
1.4030 |
2.3966 |
2.9811 |
| 2.0123 |
2.0120 |
2.6392 |
3.3126 |
3.9617 |
2.7012 |
3.3848 |
| H5 |
1.0913 |
2.1679 |
3.4953 |
2.0123 |
| 1.7795 |
2.4793 |
2.4378 |
4.3208 |
3.8238 |
3.8083 |
| H6 |
1.0925 |
2.1692 |
2.7873 |
2.0120 |
1.7795 |
| 3.0557 |
2.5107 |
3.7924 |
3.1278 |
2.6181 |
| H7 |
2.1306 |
1.0926 |
2.1652 |
2.6392 |
2.4793 |
3.0557 |
| 1.7529 |
2.5010 |
2.5292 |
3.0765 |
| H8 |
2.1135 |
1.0943 |
2.1646 |
3.3126 |
2.4378 |
2.5107 |
1.7529 |
| 2.5109 |
3.0742 |
2.5174 |
| H9 |
3.4866 |
2.1714 |
1.0902 |
3.9617 |
4.3208 |
3.7924 |
2.5010 |
2.5109 |
| 1.7630 |
1.7627 |
| H10 |
2.8148 |
2.1712 |
1.0895 |
2.7012 |
3.8238 |
3.1278 |
2.5292 |
3.0742 |
1.7630 |
| 1.7633 |
| H11 |
2.8176 |
2.1740 |
1.0919 |
3.3848 |
3.8083 |
2.6181 |
3.0765 |
2.5174 |
1.7627 |
1.7633 |
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Maximum atom distance is 4.3208Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
113.645 |
|
C2 |
C1 |
F4 |
110.462 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
108.604 |
|
C1 |
C2 |
H8 |
107.183 |
|
C2 |
C1 |
H5 |
111.639 |
|
C2 |
C1 |
H6 |
111.665 |
|
C2 |
C3 |
H9 |
110.988 |
|
C2 |
C3 |
H10 |
111.019 |
|
C2 |
C3 |
H11 |
111.097 |
|
C3 |
C2 |
H7 |
110.353 |
|
C3 |
C2 |
H8 |
110.202 |
|
F4 |
C1 |
H5 |
106.900 |
|
F4 |
C1 |
H6 |
106.802 |
|
H5 |
C1 |
H6 |
109.145 |
|
H7 |
C2 |
H8 |
106.562 |
|
H9 |
C3 |
H10 |
107.960 |
|
H9 |
C3 |
H11 |
107.764 |
|
H10 |
C3 |
H11 |
107.867 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.