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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/daug-cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8018 |
0.4950 |
0.3000 |
|
-0.8378 |
0.4492 |
0.2723 |
| C2 |
-0.5852 |
0.6484 |
-0.2823 |
|
0.5437 |
0.6766 |
-0.2985 |
| C3 |
-1.5395 |
-0.4721 |
0.1169 |
|
1.5662 |
-0.3611 |
0.1522 |
| F4 |
1.3950 |
-0.6460 |
-0.1729 |
|
-1.3452 |
-0.7458 |
-0.1662 |
| H5 |
1.4373 |
1.3261 |
0.0241 |
|
-1.5244 |
1.2246 |
-0.0410 |
| H6 |
0.7726 |
0.4183 |
1.3801 |
|
-0.8191 |
0.4127 |
1.3548 |
| H7 |
-0.5031 |
0.7016 |
-1.3627 |
|
0.4738 |
0.6861 |
-1.3810 |
| H8 |
-0.9743 |
1.6061 |
0.0514 |
|
0.8619 |
1.6699 |
0.0050 |
| H9 |
-2.5175 |
-0.3179 |
-0.3227 |
|
2.5377 |
-0.1558 |
-0.2808 |
| H10 |
-1.1706 |
-1.4337 |
-0.2155 |
|
1.2684 |
-1.3568 |
-0.1496 |
| H11 |
-1.6624 |
-0.5147 |
1.1940 |
|
1.6762 |
-0.3572 |
1.2316 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
F4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5120 |
2.5398 |
1.3702 |
1.0820 |
1.0832 |
2.1237 |
2.1097 |
3.4736 |
2.8064 |
2.8091 |
| C2 |
1.5120 |
|
1.5249 |
2.3683 |
2.1549 |
2.1587 |
1.0849 |
1.0863 |
2.1608 |
2.1638 |
2.1662 |
| C3 |
2.5398 |
1.5249 |
| 2.9539 |
3.4790 |
2.7811 |
2.1542 |
2.1547 |
1.0833 |
1.0823 |
1.0849 |
| F4 |
1.3702 |
2.3683 |
2.9539 |
| 1.9824 |
1.9830 |
2.6143 |
3.2766 |
3.9291 |
2.6842 |
3.3516 |
| H5 |
1.0820 |
2.1549 |
3.4790 |
1.9824 |
| 1.7620 |
2.4655 |
2.4279 |
4.2969 |
3.8046 |
3.7902 |
| H6 |
1.0832 |
2.1587 |
2.7811 |
1.9830 |
1.7620 |
| 3.0382 |
2.4957 |
3.7771 |
3.1228 |
2.6143 |
| H7 |
2.1237 |
1.0849 |
2.1542 |
2.6143 |
2.4655 |
3.0382 |
| 1.7435 |
2.4857 |
2.5142 |
3.0594 |
| H8 |
2.1097 |
1.0863 |
2.1547 |
3.2766 |
2.4279 |
2.4957 |
1.7435 |
| 2.4946 |
3.0578 |
2.5054 |
| H9 |
3.4736 |
2.1608 |
1.0833 |
3.9291 |
4.2969 |
3.7771 |
2.4857 |
2.4946 |
| 1.7523 |
1.7522 |
| H10 |
2.8064 |
2.1638 |
1.0823 |
2.6842 |
3.8046 |
3.1228 |
2.5142 |
3.0578 |
1.7523 |
| 1.7530 |
| H11 |
2.8091 |
2.1662 |
1.0849 |
3.3516 |
3.7902 |
2.6143 |
3.0594 |
2.5054 |
1.7522 |
1.7530 |
|
Maximum atom distance is 4.2969Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
113.500 |
|
C2 |
C1 |
F4 |
110.409 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
108.608 |
|
C1 |
C2 |
H8 |
107.441 |
|
C2 |
C1 |
H5 |
111.265 |
|
C2 |
C1 |
H6 |
111.498 |
|
C2 |
C3 |
H9 |
110.747 |
|
C2 |
C3 |
H10 |
111.048 |
|
C2 |
C3 |
H11 |
111.076 |
|
C3 |
C2 |
H7 |
110.126 |
|
C3 |
C2 |
H8 |
110.077 |
|
F4 |
C1 |
H5 |
107.297 |
|
F4 |
C1 |
H6 |
107.267 |
|
H5 |
C1 |
H6 |
108.931 |
|
H7 |
C2 |
H8 |
106.837 |
|
H9 |
C3 |
H10 |
108.036 |
|
H9 |
C3 |
H11 |
107.827 |
|
H10 |
C3 |
H11 |
107.973 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.