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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
mPW1PW91/aug-cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.7906 |
0.5118 |
0.3013 |
|
-0.8282 |
0.4662 |
0.2731 |
| C2 |
-0.5941 |
0.6438 |
-0.2877 |
|
0.5525 |
0.6729 |
-0.3037 |
| C3 |
-1.5395 |
-0.4791 |
0.1183 |
|
1.5669 |
-0.3669 |
0.1540 |
| F4 |
1.4127 |
-0.6503 |
-0.1708 |
|
-1.3621 |
-0.7522 |
-0.1640 |
| H5 |
1.4340 |
1.3555 |
0.0180 |
|
-1.5239 |
1.2528 |
-0.0482 |
| H6 |
0.7608 |
0.4330 |
1.3976 |
|
-0.8089 |
0.4284 |
1.3718 |
| H7 |
-0.5064 |
0.6948 |
-1.3819 |
|
0.4773 |
0.6790 |
-1.4000 |
| H8 |
-0.9932 |
1.6156 |
0.0407 |
|
0.8791 |
1.6809 |
-0.0060 |
| H9 |
-2.5290 |
-0.3414 |
-0.3339 |
|
2.5510 |
-0.1771 |
-0.2911 |
| H10 |
-1.1530 |
-1.4532 |
-0.2033 |
|
1.2530 |
-1.3761 |
-0.1367 |
| H11 |
-1.6705 |
-0.5111 |
1.2085 |
|
1.6840 |
-0.3512 |
1.2461 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
F4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5106 |
2.5387 |
1.4001 |
1.0981 |
1.0995 |
2.1328 |
2.1139 |
3.4859 |
2.8096 |
2.8154 |
| C2 |
1.5106 |
|
1.5230 |
2.3908 |
2.1709 |
2.1726 |
1.0989 |
1.1007 |
2.1718 |
2.1719 |
2.1751 |
| C3 |
2.5387 |
1.5230 |
| 2.9712 |
3.4953 |
2.7856 |
2.1670 |
2.1662 |
1.0967 |
1.0962 |
1.0985 |
| F4 |
1.4001 |
2.3908 |
2.9712 |
| 2.0148 |
2.0145 |
2.6380 |
3.3118 |
3.9572 |
2.6886 |
3.3805 |
| H5 |
1.0981 |
2.1709 |
3.4953 |
2.0148 |
| 1.7909 |
2.4822 |
2.4412 |
4.3253 |
3.8250 |
3.8130 |
| H6 |
1.0995 |
2.1726 |
2.7856 |
2.0145 |
1.7909 |
| 3.0659 |
2.5132 |
3.7974 |
3.1278 |
2.6150 |
| H7 |
2.1328 |
1.0989 |
2.1670 |
2.6380 |
2.4822 |
3.0659 |
| 1.7632 |
2.5026 |
2.5340 |
3.0854 |
| H8 |
2.1139 |
1.1007 |
2.1662 |
3.3118 |
2.4412 |
2.5132 |
1.7632 |
| 2.5157 |
3.0826 |
2.5190 |
| H9 |
3.4859 |
2.1718 |
1.0967 |
3.9572 |
4.3253 |
3.7974 |
2.5026 |
2.5157 |
| 1.7738 |
1.7734 |
| H10 |
2.8096 |
2.1719 |
1.0962 |
2.6886 |
3.8250 |
3.1278 |
2.5340 |
3.0826 |
1.7738 |
| 1.7744 |
| H11 |
2.8154 |
2.1751 |
1.0985 |
3.3805 |
3.8130 |
2.6150 |
3.0854 |
2.5190 |
1.7734 |
1.7744 |
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Maximum atom distance is 4.3253Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
113.616 |
|
C2 |
C1 |
F4 |
110.387 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
108.611 |
|
C1 |
C2 |
H8 |
107.052 |
|
C2 |
C1 |
H5 |
111.672 |
|
C2 |
C1 |
H6 |
111.726 |
|
C2 |
C3 |
H9 |
110.950 |
|
C2 |
C3 |
H10 |
110.987 |
|
C2 |
C3 |
H11 |
111.105 |
|
C3 |
C2 |
H7 |
110.438 |
|
C3 |
C2 |
H8 |
110.264 |
|
F4 |
C1 |
H5 |
106.885 |
|
F4 |
C1 |
H6 |
106.782 |
|
H5 |
C1 |
H6 |
109.157 |
|
H7 |
C2 |
H8 |
106.564 |
|
H9 |
C3 |
H10 |
107.981 |
|
H9 |
C3 |
H11 |
107.776 |
|
H10 |
C3 |
H11 |
107.898 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.