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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
MP3/6-31+G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.7931 |
0.5198 |
0.3007 |
|
-0.8331 |
0.4699 |
0.2734 |
| C2 |
-0.5957 |
0.6542 |
-0.2874 |
|
0.5505 |
0.6862 |
-0.3025 |
| C3 |
-1.5276 |
-0.4854 |
0.1199 |
|
1.5570 |
-0.3678 |
0.1545 |
| F4 |
1.3973 |
-0.6577 |
-0.1712 |
|
-1.3431 |
-0.7637 |
-0.1653 |
| H5 |
1.4406 |
1.3457 |
0.0099 |
|
-1.5348 |
1.2360 |
-0.0532 |
| H6 |
0.7653 |
0.4444 |
1.3881 |
|
-0.8155 |
0.4329 |
1.3630 |
| H7 |
-0.5081 |
0.7037 |
-1.3738 |
|
0.4751 |
0.6931 |
-1.3909 |
| H8 |
-1.0014 |
1.6130 |
0.0454 |
|
0.8804 |
1.6827 |
0.0021 |
| H9 |
-2.5160 |
-0.3516 |
-0.3171 |
|
2.5393 |
-0.1765 |
-0.2750 |
| H10 |
-1.1341 |
-1.4433 |
-0.2141 |
|
1.2392 |
-1.3625 |
-0.1512 |
| H11 |
-1.6411 |
-0.5243 |
1.2039 |
|
1.6575 |
-0.3622 |
1.2405 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
F4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5142 |
2.5355 |
1.4051 |
1.0890 |
1.0904 |
2.1286 |
2.1167 |
3.4772 |
2.7987 |
2.7984 |
| C2 |
1.5142 |
|
1.5274 |
2.3889 |
2.1709 |
2.1688 |
1.0910 |
1.0930 |
2.1680 |
2.1667 |
2.1693 |
| C3 |
2.5355 |
1.5274 |
| 2.9444 |
3.4893 |
2.7803 |
2.1643 |
2.1646 |
1.0890 |
1.0881 |
1.0907 |
| F4 |
1.4051 |
2.3889 |
2.9444 |
| 2.0121 |
2.0114 |
2.6325 |
3.3101 |
3.9280 |
2.6508 |
3.3378 |
| H5 |
1.0890 |
2.1709 |
3.4893 |
2.0121 |
| 1.7799 |
2.4747 |
2.4568 |
4.3177 |
3.8023 |
3.7973 |
| H6 |
1.0904 |
2.1688 |
2.7803 |
2.0114 |
1.7799 |
| 3.0524 |
2.5080 |
3.7826 |
3.1205 |
2.6005 |
| H7 |
2.1286 |
1.0910 |
2.1643 |
2.6325 |
2.4747 |
3.0524 |
| 1.7562 |
2.5024 |
2.5192 |
3.0718 |
| H8 |
2.1167 |
1.0930 |
2.1646 |
3.3101 |
2.4568 |
2.5080 |
1.7562 |
| 2.5070 |
3.0701 |
2.5138 |
| H9 |
3.4772 |
2.1680 |
1.0890 |
3.9280 |
4.3177 |
3.7826 |
2.5024 |
2.5070 |
| 1.7642 |
1.7631 |
| H10 |
2.7987 |
2.1667 |
1.0881 |
2.6508 |
3.8023 |
3.1205 |
2.5192 |
3.0701 |
1.7642 |
| 1.7642 |
| H11 |
2.7984 |
2.1693 |
1.0907 |
3.3378 |
3.7973 |
2.6005 |
3.0718 |
2.5138 |
1.7631 |
1.7642 |
|
Maximum atom distance is 4.3177Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
112.940 |
|
C2 |
C1 |
F4 |
109.776 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
108.493 |
|
C1 |
C2 |
H8 |
107.462 |
|
C2 |
C1 |
H5 |
111.977 |
|
C2 |
C1 |
H6 |
111.724 |
|
C2 |
C3 |
H9 |
110.803 |
|
C2 |
C3 |
H10 |
110.749 |
|
C2 |
C3 |
H11 |
110.803 |
|
C3 |
C2 |
H7 |
110.387 |
|
C3 |
C2 |
H8 |
110.290 |
|
F4 |
C1 |
H5 |
106.869 |
|
F4 |
C1 |
H6 |
106.737 |
|
H5 |
C1 |
H6 |
109.509 |
|
H7 |
C2 |
H8 |
107.050 |
|
H9 |
C3 |
H10 |
108.256 |
|
H9 |
C3 |
H11 |
107.981 |
|
H10 |
C3 |
H11 |
108.140 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.