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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/TZVP
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8022 |
0.4972 |
0.2987 |
|
0.7642 |
0.5569 |
0.2930 |
| C2 |
-0.5866 |
0.6499 |
-0.2815 |
|
-0.6246 |
0.6020 |
-0.3051 |
| C3 |
-1.5387 |
-0.4739 |
0.1168 |
|
-1.5055 |
-0.5712 |
0.1142 |
| F4 |
1.3951 |
-0.6478 |
-0.1722 |
|
1.4366 |
-0.5587 |
-0.1402 |
| H5 |
1.4379 |
1.3275 |
0.0179 |
|
1.3472 |
1.4195 |
-0.0039 |
| H6 |
0.7743 |
0.4243 |
1.3796 |
|
0.7283 |
0.5111 |
1.3752 |
| H7 |
-0.5071 |
0.7062 |
-1.3626 |
|
-0.5362 |
0.6346 |
-1.3865 |
| H8 |
-0.9768 |
1.6065 |
0.0567 |
|
-1.0808 |
1.5395 |
0.0027 |
| H9 |
-2.5186 |
-0.3190 |
-0.3204 |
|
-2.4883 |
-0.4929 |
-0.3369 |
| H10 |
-1.1686 |
-1.4343 |
-0.2204 |
|
-1.0692 |
-1.5137 |
-0.1928 |
| H11 |
-1.6591 |
-0.5201 |
1.1949 |
|
-1.6354 |
-0.5965 |
1.1918 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
F4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5128 |
2.5409 |
1.3727 |
1.0827 |
1.0837 |
2.1255 |
2.1104 |
3.4753 |
2.8080 |
2.8101 |
| C2 |
1.5128 |
|
1.5258 |
2.3713 |
2.1557 |
2.1592 |
1.0855 |
1.0871 |
2.1618 |
2.1648 |
2.1677 |
| C3 |
2.5409 |
1.5258 |
| 2.9531 |
3.4806 |
2.7841 |
2.1554 |
2.1558 |
1.0842 |
1.0830 |
1.0858 |
| F4 |
1.3727 |
2.3713 |
2.9531 |
| 1.9849 |
1.9857 |
2.6209 |
3.2803 |
3.9303 |
2.6821 |
3.3486 |
| H5 |
1.0827 |
2.1557 |
3.4806 |
1.9849 |
| 1.7635 |
2.4647 |
2.4310 |
4.2988 |
3.8050 |
3.7934 |
| H6 |
1.0837 |
2.1592 |
2.7841 |
1.9857 |
1.7635 |
| 3.0399 |
2.4928 |
3.7797 |
3.1288 |
2.6168 |
| H7 |
2.1255 |
1.0855 |
2.1554 |
2.6209 |
2.4647 |
3.0399 |
| 1.7451 |
2.4867 |
2.5148 |
3.0614 |
| H8 |
2.1104 |
1.0871 |
2.1558 |
3.2803 |
2.4310 |
2.4928 |
1.7451 |
| 2.4954 |
3.0595 |
2.5068 |
| H9 |
3.4753 |
2.1618 |
1.0842 |
3.9303 |
4.2988 |
3.7797 |
2.4867 |
2.4954 |
| 1.7540 |
1.7536 |
| H10 |
2.8080 |
2.1648 |
1.0830 |
2.6821 |
3.8050 |
3.1288 |
2.5148 |
3.0595 |
1.7540 |
| 1.7548 |
| H11 |
2.8101 |
2.1677 |
1.0858 |
3.3486 |
3.7934 |
2.6168 |
3.0614 |
2.5068 |
1.7536 |
1.7548 |
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Maximum atom distance is 4.2988Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
113.480 |
|
C2 |
C1 |
F4 |
110.433 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
108.661 |
|
C1 |
C2 |
H8 |
107.399 |
|
C2 |
C1 |
H5 |
111.234 |
|
C2 |
C1 |
H6 |
111.447 |
|
C2 |
C3 |
H9 |
110.703 |
|
C2 |
C3 |
H10 |
111.020 |
|
C2 |
C3 |
H11 |
111.084 |
|
C3 |
C2 |
H7 |
110.113 |
|
C3 |
C2 |
H8 |
110.059 |
|
F4 |
C1 |
H5 |
107.286 |
|
F4 |
C1 |
H6 |
107.284 |
|
H5 |
C1 |
H6 |
108.987 |
|
H7 |
C2 |
H8 |
106.882 |
|
H9 |
C3 |
H10 |
108.062 |
|
H9 |
C3 |
H11 |
107.827 |
|
H10 |
C3 |
H11 |
108.014 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.