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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
HF/Def2TZVPP
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8021 |
0.4948 |
0.2996 |
|
-0.8382 |
0.4488 |
0.2720 |
| C2 |
-0.5850 |
0.6488 |
-0.2819 |
|
0.5433 |
0.6771 |
-0.2981 |
| C3 |
-1.5389 |
-0.4720 |
0.1168 |
|
1.5656 |
-0.3608 |
0.1521 |
| F4 |
1.3940 |
-0.6463 |
-0.1728 |
|
-1.3440 |
-0.7462 |
-0.1660 |
| H5 |
1.4377 |
1.3258 |
0.0235 |
|
-1.5250 |
1.2239 |
-0.0415 |
| H6 |
0.7729 |
0.4193 |
1.3798 |
|
-0.8194 |
0.4135 |
1.3545 |
| H7 |
-0.5032 |
0.7025 |
-1.3623 |
|
0.4736 |
0.6870 |
-1.3807 |
| H8 |
-0.9744 |
1.6063 |
0.0520 |
|
0.8617 |
1.6703 |
0.0056 |
| H9 |
-2.5168 |
-0.3189 |
-0.3232 |
|
2.5371 |
-0.1565 |
-0.2815 |
| H10 |
-1.1689 |
-1.4333 |
-0.2151 |
|
1.2669 |
-1.3563 |
-0.1494 |
| H11 |
-1.6624 |
-0.5147 |
1.1938 |
|
1.6763 |
-0.3570 |
1.2313 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
F4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5119 |
2.5393 |
1.3696 |
1.0820 |
1.0832 |
2.1234 |
2.1101 |
3.4735 |
2.8049 |
2.8093 |
| C2 |
1.5119 |
|
1.5248 |
2.3675 |
2.1547 |
2.1582 |
1.0848 |
1.0862 |
2.1610 |
2.1635 |
2.1661 |
| C3 |
2.5393 |
1.5248 |
| 2.9522 |
3.4786 |
2.7810 |
2.1540 |
2.1546 |
1.0832 |
1.0822 |
1.0849 |
| F4 |
1.3696 |
2.3675 |
2.9522 |
| 1.9823 |
1.9829 |
2.6140 |
3.2762 |
3.9273 |
2.6813 |
3.3506 |
| H5 |
1.0820 |
2.1547 |
3.4786 |
1.9823 |
| 1.7616 |
2.4649 |
2.4285 |
4.2969 |
3.8031 |
3.7904 |
| H6 |
1.0832 |
2.1582 |
2.7810 |
1.9829 |
1.7616 |
| 3.0377 |
2.4950 |
3.7772 |
3.1220 |
2.6149 |
| H7 |
2.1234 |
1.0848 |
2.1540 |
2.6140 |
2.4649 |
3.0377 |
| 1.7433 |
2.4855 |
2.5141 |
3.0592 |
| H8 |
2.1101 |
1.0862 |
2.1546 |
3.2762 |
2.4285 |
2.4950 |
1.7433 |
| 2.4953 |
3.0575 |
2.5052 |
| H9 |
3.4735 |
2.1610 |
1.0832 |
3.9273 |
4.2969 |
3.7772 |
2.4855 |
2.4953 |
| 1.7523 |
1.7520 |
| H10 |
2.8049 |
2.1635 |
1.0822 |
2.6813 |
3.8031 |
3.1220 |
2.5141 |
3.0575 |
1.7523 |
| 1.7528 |
| H11 |
2.8093 |
2.1661 |
1.0849 |
3.3506 |
3.7904 |
2.6149 |
3.0592 |
2.5052 |
1.7520 |
1.7528 |
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Maximum atom distance is 4.2969Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
113.484 |
|
C2 |
C1 |
F4 |
110.403 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
108.600 |
|
C1 |
C2 |
H8 |
107.482 |
|
C2 |
C1 |
H5 |
111.257 |
|
C2 |
C1 |
H6 |
111.468 |
|
C2 |
C3 |
H9 |
110.774 |
|
C2 |
C3 |
H10 |
111.032 |
|
C2 |
C3 |
H11 |
111.083 |
|
C3 |
C2 |
H7 |
110.117 |
|
C3 |
C2 |
H8 |
110.080 |
|
F4 |
C1 |
H5 |
107.333 |
|
F4 |
C1 |
H6 |
107.311 |
|
H5 |
C1 |
H6 |
108.899 |
|
H7 |
C2 |
H8 |
106.827 |
|
H9 |
C3 |
H10 |
108.035 |
|
H9 |
C3 |
H11 |
107.816 |
|
H10 |
C3 |
H11 |
107.967 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.