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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
HSEh1PBE/6-31G
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.7866 |
0.5465 |
0.2953 |
|
-0.8325 |
0.4883 |
0.2702 |
C2 |
-0.6046 |
0.6616 |
-0.2862 |
|
0.5527 |
0.7007 |
-0.2982 |
C3 |
-1.5095 |
-0.4986 |
0.1225 |
|
1.5432 |
-0.3698 |
0.1544 |
F4 |
1.3926 |
-0.6735 |
-0.1669 |
|
-1.3306 |
-0.7896 |
-0.1635 |
H5 |
1.4350 |
1.3688 |
-0.0213 |
|
-1.5414 |
1.2456 |
-0.0774 |
H6 |
0.7648 |
0.4984 |
1.3892 |
|
-0.8221 |
0.4727 |
1.3652 |
H7 |
-0.5255 |
0.7095 |
-1.3793 |
|
0.4851 |
0.7114 |
-1.3931 |
H8 |
-1.0329 |
1.6189 |
0.0411 |
|
0.8970 |
1.6985 |
0.0063 |
H9 |
-2.4949 |
-0.4179 |
-0.3463 |
|
2.5252 |
-0.2218 |
-0.3052 |
H10 |
-1.0611 |
-1.4491 |
-0.1801 |
|
1.1780 |
-1.3619 |
-0.1258 |
H11 |
-1.6535 |
-0.5242 |
1.2093 |
|
1.6738 |
-0.3533 |
1.2430 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
F4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
C1 |
|
1.5123 |
2.5286 |
1.4385 |
1.0940 |
1.0951 |
2.1336 |
2.1273 |
3.4799 |
2.7608 |
2.8170 |
C2 |
1.5123 |
|
1.5270 |
2.4054 |
2.1750 |
2.1700 |
1.0970 |
1.0986 |
2.1776 |
2.1621 |
2.1778 |
C3 |
2.5286 |
1.5270 |
| 2.9217 |
3.4897 |
2.7876 |
2.1641 |
2.1720 |
1.0943 |
1.0937 |
1.0965 |
F4 |
1.4385 |
2.4054 |
2.9217 |
| 2.0479 |
2.0467 |
2.6574 |
3.3439 |
3.9000 |
2.5734 |
3.3459 |
H5 |
1.0940 |
2.1750 |
3.4897 |
2.0479 |
| 1.7877 |
2.4744 |
2.4814 |
4.3292 |
3.7678 |
3.8258 |
H6 |
1.0951 |
2.1700 |
2.7876 |
2.0467 |
1.7877 |
| 3.0617 |
2.5109 |
3.8049 |
3.0966 |
2.6318 |
H7 |
2.1336 |
1.0970 |
2.1641 |
2.6574 |
2.4744 |
3.0617 |
| 1.7613 |
2.4933 |
2.5268 |
3.0814 |
H8 |
2.1273 |
1.0986 |
2.1720 |
3.3439 |
2.4814 |
2.5109 |
1.7613 |
| 2.5369 |
3.0761 |
2.5185 |
H9 |
3.4799 |
2.1776 |
1.0943 |
3.9000 |
4.3292 |
3.8049 |
2.4933 |
2.5369 |
| 1.7740 |
1.7717 |
H10 |
2.7608 |
2.1621 |
1.0937 |
2.5734 |
3.7678 |
3.0966 |
2.5268 |
3.0761 |
1.7740 |
| 1.7710 |
H11 |
2.8170 |
2.1778 |
1.0965 |
3.3459 |
3.8258 |
2.6318 |
3.0814 |
2.5185 |
1.7717 |
1.7710 |
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Maximum atom distance is 4.3292Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
112.601 |
|
C2 |
C1 |
F4 |
109.184 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H7 |
108.670 |
|
C1 |
C2 |
H8 |
108.084 |
C2 |
C1 |
H5 |
112.135 |
|
C2 |
C1 |
H6 |
111.663 |
C2 |
C3 |
H9 |
111.278 |
|
C2 |
C3 |
H10 |
110.079 |
C2 |
C3 |
H11 |
111.157 |
|
C3 |
C2 |
H7 |
110.037 |
C3 |
C2 |
H8 |
110.563 |
|
F4 |
C1 |
H5 |
107.143 |
F4 |
C1 |
H6 |
106.983 |
|
H5 |
C1 |
H6 |
109.499 |
H7 |
C2 |
H8 |
106.683 |
|
H9 |
C3 |
H10 |
108.347 |
H9 |
C3 |
H11 |
107.942 |
|
H10 |
C3 |
H11 |
107.921 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.