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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/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.1239 |
-0.7763 |
0.0000 |
|
0.6146 |
-0.4903 |
0.0000 |
| C2 |
0.0000 |
0.7338 |
0.0000 |
|
-0.4943 |
0.5423 |
0.0000 |
| C3 |
-1.4688 |
1.1658 |
0.0000 |
|
-1.8709 |
-0.1278 |
0.0000 |
| F4 |
1.4729 |
-1.1565 |
0.0000 |
|
1.8676 |
0.1375 |
0.0000 |
| H5 |
-0.3385 |
-1.2102 |
0.8920 |
|
0.5651 |
-1.1224 |
0.8920 |
| H6 |
-0.3385 |
-1.2102 |
-0.8920 |
|
0.5651 |
-1.1224 |
-0.8920 |
| H7 |
0.5117 |
1.1283 |
-0.8828 |
|
-0.3819 |
1.1786 |
-0.8828 |
| H8 |
0.5117 |
1.1283 |
0.8828 |
|
-0.3819 |
1.1786 |
0.8828 |
| H9 |
-1.5534 |
2.2547 |
0.0000 |
|
-2.6669 |
0.6200 |
0.0000 |
| H10 |
-1.9900 |
0.7889 |
-0.8852 |
|
-2.0022 |
-0.7574 |
-0.8852 |
| H11 |
-1.9900 |
0.7889 |
0.8852 |
|
-2.0022 |
-0.7574 |
0.8852 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
F4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5152 |
2.5117 |
1.4015 |
1.0944 |
1.0944 |
2.1348 |
2.1348 |
3.4642 |
2.7753 |
2.7753 |
| C2 |
1.5152 |
|
1.5310 |
2.3964 |
2.1655 |
2.1655 |
1.0940 |
1.0940 |
2.1739 |
2.1787 |
2.1787 |
| C3 |
2.5117 |
1.5310 |
| 3.7479 |
2.7783 |
2.7783 |
2.1687 |
2.1687 |
1.0922 |
1.0942 |
1.0942 |
| F4 |
1.4015 |
2.3964 |
3.7479 |
| 2.0198 |
2.0198 |
2.6313 |
2.6313 |
4.5601 |
4.0694 |
4.0694 |
| H5 |
1.0944 |
2.1655 |
2.7783 |
2.0198 |
| 1.7840 |
3.0564 |
2.4883 |
3.7785 |
3.1436 |
2.5931 |
| H6 |
1.0944 |
2.1655 |
2.7783 |
2.0198 |
1.7840 |
| 2.4883 |
3.0564 |
3.7785 |
2.5931 |
3.1436 |
| H7 |
2.1348 |
1.0940 |
2.1687 |
2.6313 |
3.0564 |
2.4883 |
| 1.7657 |
2.5125 |
2.5246 |
3.0821 |
| H8 |
2.1348 |
1.0940 |
2.1687 |
2.6313 |
2.4883 |
3.0564 |
1.7657 |
| 2.5125 |
3.0821 |
2.5246 |
| H9 |
3.4642 |
2.1739 |
1.0922 |
4.5601 |
3.7785 |
3.7785 |
2.5125 |
2.5125 |
| 1.7671 |
1.7671 |
| H10 |
2.7753 |
2.1787 |
1.0942 |
4.0694 |
3.1436 |
2.5931 |
2.5246 |
3.0821 |
1.7671 |
| 1.7704 |
| H11 |
2.7753 |
2.1787 |
1.0942 |
4.0694 |
2.5931 |
3.1436 |
3.0821 |
2.5246 |
1.7671 |
1.7704 |
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Maximum atom distance is 4.5601Å
between atoms F4 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
111.081 |
|
C2 |
C1 |
F4 |
110.429 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
108.733 |
|
C1 |
C2 |
H8 |
108.733 |
|
C2 |
C1 |
H5 |
111.134 |
|
C2 |
C1 |
H6 |
111.134 |
|
C2 |
C3 |
H9 |
110.829 |
|
C2 |
C3 |
H10 |
111.086 |
|
C2 |
C3 |
H11 |
111.086 |
|
C3 |
C2 |
H7 |
110.301 |
|
C3 |
C2 |
H8 |
110.301 |
|
F4 |
C1 |
H5 |
107.407 |
|
F4 |
C1 |
H6 |
107.407 |
|
H5 |
C1 |
H6 |
109.185 |
|
H7 |
C2 |
H8 |
107.601 |
|
H9 |
C3 |
H10 |
107.851 |
|
H9 |
C3 |
H11 |
107.851 |
|
H10 |
C3 |
H11 |
107.997 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.