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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
TPSSh/6-31G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.7910 |
0.5549 |
0.2964 |
|
-0.8381 |
0.4955 |
0.2713 |
| C2 |
-0.6091 |
0.6669 |
-0.2878 |
|
0.5560 |
0.7068 |
-0.2998 |
| C3 |
-1.5160 |
-0.5036 |
0.1240 |
|
1.5505 |
-0.3729 |
0.1558 |
| F4 |
1.3980 |
-0.6801 |
-0.1670 |
|
-1.3348 |
-0.7977 |
-0.1636 |
| H5 |
1.4430 |
1.3705 |
-0.0292 |
|
-1.5504 |
1.2451 |
-0.0850 |
| H6 |
0.7748 |
0.5071 |
1.3899 |
|
-0.8331 |
0.4793 |
1.3658 |
| H7 |
-0.5309 |
0.7137 |
-1.3808 |
|
0.4893 |
0.7168 |
-1.3945 |
| H8 |
-1.0406 |
1.6220 |
0.0428 |
|
0.9028 |
1.7031 |
0.0084 |
| H9 |
-2.5018 |
-0.4214 |
-0.3451 |
|
2.5326 |
-0.2223 |
-0.3040 |
| H10 |
-1.0641 |
-1.4517 |
-0.1814 |
|
1.1825 |
-1.3631 |
-0.1275 |
| H11 |
-1.6581 |
-0.5285 |
1.2113 |
|
1.6790 |
-0.3560 |
1.2450 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
F4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5213 |
2.5442 |
1.4520 |
1.0937 |
1.0946 |
2.1415 |
2.1350 |
3.4939 |
2.7742 |
2.8300 |
| C2 |
1.5213 |
|
1.5370 |
2.4202 |
2.1847 |
2.1807 |
1.0968 |
1.0990 |
2.1840 |
2.1695 |
2.1856 |
| C3 |
2.5442 |
1.5370 |
| 2.9339 |
3.5059 |
2.8057 |
2.1719 |
2.1797 |
1.0948 |
1.0938 |
1.0968 |
| F4 |
1.4520 |
2.4202 |
2.9339 |
| 2.0556 |
2.0547 |
2.6714 |
3.3602 |
3.9125 |
2.5802 |
3.3560 |
| H5 |
1.0937 |
2.1847 |
3.5059 |
2.0556 |
| 1.7904 |
2.4808 |
2.4973 |
4.3442 |
3.7779 |
3.8421 |
| H6 |
1.0946 |
2.1807 |
2.8057 |
2.0547 |
1.7904 |
| 3.0699 |
2.5206 |
3.8220 |
3.1124 |
2.6501 |
| H7 |
2.1415 |
1.0968 |
2.1719 |
2.6714 |
2.4808 |
3.0699 |
| 1.7640 |
2.4992 |
2.5321 |
3.0876 |
| H8 |
2.1350 |
1.0990 |
2.1797 |
3.3602 |
2.4973 |
2.5206 |
1.7640 |
| 2.5419 |
3.0819 |
2.5242 |
| H9 |
3.4939 |
2.1840 |
1.0948 |
3.9125 |
4.3442 |
3.8220 |
2.4992 |
2.5419 |
| 1.7763 |
1.7736 |
| H10 |
2.7742 |
2.1695 |
1.0938 |
2.5802 |
3.7779 |
3.1124 |
2.5321 |
3.0819 |
1.7763 |
| 1.7733 |
| H11 |
2.8300 |
2.1856 |
1.0968 |
3.3560 |
3.8421 |
2.6501 |
3.0876 |
2.5242 |
1.7736 |
1.7733 |
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Maximum atom distance is 4.3442Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
112.588 |
|
C2 |
C1 |
F4 |
108.950 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
108.675 |
|
C1 |
C2 |
H8 |
108.047 |
|
C2 |
C1 |
H5 |
112.295 |
|
C2 |
C1 |
H6 |
111.913 |
|
C2 |
C3 |
H9 |
111.057 |
|
C2 |
C3 |
H10 |
109.967 |
|
C2 |
C3 |
H11 |
111.060 |
|
C3 |
C2 |
H7 |
109.975 |
|
C3 |
C2 |
H8 |
110.460 |
|
F4 |
C1 |
H5 |
106.858 |
|
F4 |
C1 |
H6 |
106.730 |
|
H5 |
C1 |
H6 |
109.809 |
|
H7 |
C2 |
H8 |
106.906 |
|
H9 |
C3 |
H10 |
108.514 |
|
H9 |
C3 |
H11 |
108.051 |
|
H10 |
C3 |
H11 |
108.096 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.