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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' CS trans
1910171554
InChI=1S/C3H7F/c1-2-3-4/h2-3H2,1H3 INChIKey=JRHNUZCXXOTJCA-UHFFFAOYSA-N
B3LYP/CEP-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0971 |
-0.7941 |
0.0000 |
|
-0.6091 |
0.5187 |
0.0000 |
| C2 |
0.0000 |
0.7422 |
0.0000 |
|
0.5025 |
-0.5463 |
0.0000 |
| C3 |
-1.4872 |
1.2079 |
0.0000 |
|
1.9123 |
0.1177 |
0.0000 |
| F4 |
1.5097 |
-1.1901 |
0.0000 |
|
-1.9169 |
-0.1461 |
0.0000 |
| H5 |
-0.3482 |
-1.2427 |
0.9045 |
|
-0.5850 |
1.1504 |
0.9045 |
| H6 |
-0.3482 |
-1.2427 |
-0.9045 |
|
-0.5850 |
1.1504 |
-0.9045 |
| H7 |
0.5233 |
1.1348 |
-0.8892 |
|
0.3831 |
-1.1895 |
-0.8892 |
| H8 |
0.5233 |
1.1348 |
0.8892 |
|
0.3831 |
-1.1895 |
0.8892 |
| H9 |
-1.5486 |
2.3096 |
0.0000 |
|
2.7033 |
-0.6515 |
0.0000 |
| H10 |
-2.0243 |
0.8406 |
-0.8939 |
|
2.0590 |
0.7517 |
-0.8939 |
| H11 |
-2.0243 |
0.8406 |
0.8939 |
|
2.0590 |
0.7517 |
0.8939 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
F4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5394 |
2.5531 |
1.4671 |
1.1035 |
1.1035 |
2.1664 |
2.1664 |
3.5130 |
2.8235 |
2.8235 |
| C2 |
1.5394 |
|
1.5584 |
2.4522 |
2.2089 |
2.2089 |
1.1039 |
1.1039 |
2.2034 |
2.2151 |
2.2151 |
| C3 |
2.5531 |
1.5584 |
| 3.8383 |
2.8498 |
2.8498 |
2.1996 |
2.1996 |
1.1033 |
1.1057 |
1.1057 |
| F4 |
1.4671 |
2.4522 |
3.8383 |
| 2.0671 |
2.0671 |
2.6775 |
2.6775 |
4.6477 |
4.1729 |
4.1729 |
| H5 |
1.1035 |
2.2089 |
2.8498 |
2.0671 |
| 1.8090 |
3.1032 |
2.5323 |
3.8572 |
3.2225 |
2.6740 |
| H6 |
1.1035 |
2.2089 |
2.8498 |
2.0671 |
1.8090 |
| 2.5323 |
3.1032 |
3.8572 |
2.6740 |
3.2225 |
| H7 |
2.1664 |
1.1039 |
2.1996 |
2.6775 |
3.1032 |
2.5323 |
| 1.7784 |
2.5424 |
2.5646 |
3.1235 |
| H8 |
2.1664 |
1.1039 |
2.1996 |
2.6775 |
2.5323 |
3.1032 |
1.7784 |
| 2.5424 |
3.1235 |
2.5646 |
| H9 |
3.5130 |
2.2034 |
1.1033 |
4.6477 |
3.8572 |
3.8572 |
2.5424 |
2.5424 |
| 1.7841 |
1.7841 |
| H10 |
2.8235 |
2.2151 |
1.1057 |
4.1729 |
3.2225 |
2.6740 |
2.5646 |
3.1235 |
1.7841 |
| 1.7878 |
| H11 |
2.8235 |
2.2151 |
1.1057 |
4.1729 |
2.6740 |
3.2225 |
3.1235 |
2.5646 |
1.7841 |
1.7878 |
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Maximum atom distance is 4.6477Å
between atoms F4 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
111.005 |
|
C2 |
C1 |
F4 |
109.276 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
108.968 |
|
C1 |
C2 |
H8 |
108.968 |
|
C2 |
C1 |
H5 |
112.351 |
|
C2 |
C1 |
H6 |
112.351 |
|
C2 |
C3 |
H9 |
110.581 |
|
C2 |
C3 |
H10 |
111.366 |
|
C2 |
C3 |
H11 |
111.366 |
|
C3 |
C2 |
H7 |
110.247 |
|
C3 |
C2 |
H8 |
110.247 |
|
F4 |
C1 |
H5 |
106.190 |
|
F4 |
C1 |
H6 |
106.190 |
|
H5 |
C1 |
H6 |
110.106 |
|
H7 |
C2 |
H8 |
107.315 |
|
H9 |
C3 |
H10 |
107.736 |
|
H9 |
C3 |
H11 |
107.736 |
|
H10 |
C3 |
H11 |
107.897 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.