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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
MP4/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.1283 |
-0.7752 |
0.0000 |
|
-0.6175 |
0.4859 |
0.0000 |
| C2 |
0.0000 |
0.7327 |
0.0000 |
|
0.4941 |
-0.5411 |
0.0000 |
| C3 |
-1.4691 |
1.1558 |
0.0000 |
|
1.8642 |
0.1372 |
0.0000 |
| F4 |
1.4708 |
-1.1466 |
0.0000 |
|
-1.8593 |
-0.1452 |
0.0000 |
| H5 |
-0.3376 |
-1.2092 |
0.8891 |
|
-0.5662 |
1.1205 |
0.8891 |
| H6 |
-0.3376 |
-1.2092 |
-0.8891 |
|
-0.5662 |
1.1205 |
-0.8891 |
| H7 |
0.5114 |
1.1311 |
-0.8797 |
|
0.3851 |
-1.1801 |
-0.8797 |
| H8 |
0.5114 |
1.1311 |
0.8797 |
|
0.3851 |
-1.1801 |
0.8797 |
| H9 |
-1.5628 |
2.2425 |
0.0000 |
|
2.6662 |
-0.6020 |
0.0000 |
| H10 |
-1.9890 |
0.7761 |
-0.8830 |
|
1.9921 |
0.7681 |
-0.8830 |
| H11 |
-1.9890 |
0.7761 |
0.8830 |
|
1.9921 |
0.7681 |
0.8830 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
F4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5134 |
2.5061 |
1.3930 |
1.0936 |
1.0936 |
2.1342 |
2.1342 |
3.4592 |
2.7693 |
2.7693 |
| C2 |
1.5134 |
|
1.5288 |
2.3865 |
2.1623 |
2.1623 |
1.0928 |
1.0928 |
2.1729 |
2.1766 |
2.1766 |
| C3 |
2.5061 |
1.5288 |
| 3.7342 |
2.7685 |
2.7685 |
2.1672 |
2.1672 |
1.0907 |
1.0928 |
1.0928 |
| F4 |
1.3930 |
2.3865 |
3.7342 |
| 2.0161 |
2.0161 |
2.6234 |
2.6234 |
4.5484 |
4.0555 |
4.0555 |
| H5 |
1.0936 |
2.1623 |
2.7685 |
2.0161 |
| 1.7782 |
3.0540 |
2.4896 |
3.7690 |
3.1320 |
2.5824 |
| H6 |
1.0936 |
2.1623 |
2.7685 |
2.0161 |
1.7782 |
| 2.4896 |
3.0540 |
3.7690 |
2.5824 |
3.1320 |
| H7 |
2.1342 |
1.0928 |
2.1672 |
2.6234 |
3.0540 |
2.4896 |
| 1.7595 |
2.5122 |
2.5254 |
3.0798 |
| H8 |
2.1342 |
1.0928 |
2.1672 |
2.6234 |
2.4896 |
3.0540 |
1.7595 |
| 2.5122 |
3.0798 |
2.5254 |
| H9 |
3.4592 |
2.1729 |
1.0907 |
4.5484 |
3.7690 |
3.7690 |
2.5122 |
2.5122 |
| 1.7639 |
1.7639 |
| H10 |
2.7693 |
2.1766 |
1.0928 |
4.0555 |
3.1320 |
2.5824 |
2.5254 |
3.0798 |
1.7639 |
| 1.7661 |
| H11 |
2.7693 |
2.1766 |
1.0928 |
4.0555 |
2.5824 |
3.1320 |
3.0798 |
2.5254 |
1.7639 |
1.7661 |
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Maximum atom distance is 4.5484Å
between atoms F4 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
110.929 |
|
C2 |
C1 |
F4 |
110.325 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
108.879 |
|
C1 |
C2 |
H8 |
108.879 |
|
C2 |
C1 |
H5 |
111.061 |
|
C2 |
C1 |
H6 |
111.061 |
|
C2 |
C3 |
H9 |
110.995 |
|
C2 |
C3 |
H10 |
111.162 |
|
C2 |
C3 |
H11 |
111.162 |
|
C3 |
C2 |
H7 |
110.414 |
|
C3 |
C2 |
H8 |
110.414 |
|
F4 |
C1 |
H5 |
107.743 |
|
F4 |
C1 |
H6 |
107.743 |
|
H5 |
C1 |
H6 |
108.786 |
|
H7 |
C2 |
H8 |
107.229 |
|
H9 |
C3 |
H10 |
107.776 |
|
H9 |
C3 |
H11 |
107.776 |
|
H10 |
C3 |
H11 |
107.811 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.