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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/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8077 |
0.5038 |
0.2937 |
|
0.7678 |
0.5655 |
0.2884 |
| C2 |
-0.5866 |
0.6624 |
-0.2766 |
|
-0.6271 |
0.6132 |
-0.3001 |
| C3 |
-1.5231 |
-0.4784 |
0.1175 |
|
-1.4881 |
-0.5786 |
0.1147 |
| F4 |
1.3724 |
-0.6591 |
-0.1718 |
|
1.4162 |
-0.5675 |
-0.1402 |
| H5 |
1.4525 |
1.3219 |
-0.0021 |
|
1.3587 |
1.4180 |
-0.0225 |
| H6 |
0.7888 |
0.4470 |
1.3758 |
|
0.7399 |
0.5355 |
1.3713 |
| H7 |
-0.5129 |
0.7251 |
-1.3585 |
|
-0.5450 |
0.6528 |
-1.3824 |
| H8 |
-0.9853 |
1.6135 |
0.0689 |
|
-1.0941 |
1.5433 |
0.0160 |
| H9 |
-2.5082 |
-0.3379 |
-0.3149 |
|
-2.4753 |
-0.5174 |
-0.3313 |
| H10 |
-1.1360 |
-1.4297 |
-0.2275 |
|
-1.0328 |
-1.5097 |
-0.2009 |
| H11 |
-1.6389 |
-0.5350 |
1.1964 |
|
-1.6127 |
-0.6151 |
1.1934 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
F4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5148 |
2.5354 |
1.3740 |
1.0829 |
1.0837 |
2.1267 |
2.1206 |
3.4748 |
2.7907 |
2.8071 |
| C2 |
1.5148 |
|
1.5277 |
2.3654 |
2.1606 |
2.1607 |
1.0862 |
1.0876 |
2.1668 |
2.1637 |
2.1705 |
| C3 |
2.5354 |
1.5277 |
| 2.9155 |
3.4799 |
2.7901 |
2.1558 |
2.1604 |
1.0849 |
1.0835 |
1.0865 |
| F4 |
1.3740 |
2.3654 |
2.9155 |
| 1.9899 |
1.9897 |
2.6227 |
3.2835 |
3.8965 |
2.6247 |
3.3099 |
| H5 |
1.0829 |
2.1606 |
3.4799 |
1.9899 |
| 1.7620 |
2.4614 |
2.4562 |
4.3058 |
3.7845 |
3.8002 |
| H6 |
1.0837 |
2.1607 |
2.7901 |
1.9897 |
1.7620 |
| 3.0410 |
2.4932 |
3.7874 |
3.1301 |
2.6249 |
| H7 |
2.1267 |
1.0862 |
2.1558 |
2.6227 |
2.4614 |
3.0410 |
| 1.7464 |
2.4900 |
2.5121 |
3.0631 |
| H8 |
2.1206 |
1.0876 |
2.1604 |
3.2835 |
2.4562 |
2.4932 |
1.7464 |
| 2.5049 |
3.0613 |
2.5128 |
| H9 |
3.4748 |
2.1668 |
1.0849 |
3.8965 |
4.3058 |
3.7874 |
2.4900 |
2.5049 |
| 1.7557 |
1.7545 |
| H10 |
2.7907 |
2.1637 |
1.0835 |
2.6247 |
3.7845 |
3.1301 |
2.5121 |
3.0613 |
1.7557 |
| 1.7552 |
| H11 |
2.8071 |
2.1705 |
1.0865 |
3.3099 |
3.8002 |
2.6249 |
3.0631 |
2.5128 |
1.7545 |
1.7552 |
|
Maximum atom distance is 4.3058Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
112.887 |
|
C2 |
C1 |
F4 |
109.839 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
108.582 |
|
C1 |
C2 |
H8 |
108.024 |
|
C2 |
C1 |
H5 |
111.473 |
|
C2 |
C1 |
H6 |
111.434 |
|
C2 |
C3 |
H9 |
110.924 |
|
C2 |
C3 |
H10 |
110.762 |
|
C2 |
C3 |
H11 |
111.126 |
|
C3 |
C2 |
H7 |
109.976 |
|
C3 |
C2 |
H8 |
110.258 |
|
F4 |
C1 |
H5 |
107.584 |
|
F4 |
C1 |
H6 |
107.524 |
|
H5 |
C1 |
H6 |
108.831 |
|
H7 |
C2 |
H8 |
106.911 |
|
H9 |
C3 |
H10 |
108.128 |
|
H9 |
C3 |
H11 |
107.802 |
|
H10 |
C3 |
H11 |
107.967 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.