|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for CH2FCH2CH3 (1-Fluoropropane)
1A C1 gauche
1910171554
InChI=1S/C3H7F/c1-2-3-4/h2-3H2,1H3 INChIKey=JRHNUZCXXOTJCA-UHFFFAOYSA-N
PBEPBE/6-311G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.7996 |
0.5205 |
0.2945 |
|
-0.8380 |
0.4731 |
0.2664 |
| C2 |
-0.5988 |
0.6594 |
-0.2801 |
|
0.5555 |
0.6896 |
-0.2963 |
| C3 |
-1.5311 |
-0.4867 |
0.1179 |
|
1.5594 |
-0.3740 |
0.1532 |
| F4 |
1.3996 |
-0.6641 |
-0.1695 |
|
-1.3476 |
-0.7659 |
-0.1623 |
| H5 |
1.4479 |
1.3598 |
-0.0104 |
|
-1.5385 |
1.2541 |
-0.0758 |
| H6 |
0.7778 |
0.4658 |
1.3979 |
|
-0.8281 |
0.4584 |
1.3712 |
| H7 |
-0.5205 |
0.7216 |
-1.3794 |
|
0.4888 |
0.7081 |
-1.3979 |
| H8 |
-1.0085 |
1.6286 |
0.0586 |
|
0.8920 |
1.6962 |
0.0126 |
| H9 |
-2.5247 |
-0.3752 |
-0.3416 |
|
2.5493 |
-0.2093 |
-0.2982 |
| H10 |
-1.1162 |
-1.4528 |
-0.2039 |
|
1.2172 |
-1.3774 |
-0.1389 |
| H11 |
-1.6702 |
-0.5301 |
1.2107 |
|
1.6855 |
-0.3698 |
1.2484 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
F4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5183 |
2.5452 |
1.4066 |
1.1035 |
1.1050 |
2.1413 |
2.1338 |
3.5011 |
2.7951 |
2.8360 |
| C2 |
1.5183 |
|
1.5301 |
2.3996 |
2.1800 |
2.1790 |
1.1038 |
1.1053 |
2.1871 |
2.1760 |
2.1876 |
| C3 |
2.5452 |
1.5301 |
| 2.9502 |
3.5072 |
2.8065 |
2.1733 |
2.1796 |
1.1004 |
1.0996 |
1.1025 |
| F4 |
1.4066 |
2.3996 |
2.9502 |
| 2.0308 |
2.0298 |
2.6592 |
3.3328 |
3.9387 |
2.6368 |
3.3685 |
| H5 |
1.1035 |
2.1800 |
3.5072 |
2.0308 |
| 1.7977 |
2.4812 |
2.4720 |
4.3476 |
3.8109 |
3.8452 |
| H6 |
1.1050 |
2.1790 |
2.8065 |
2.0298 |
1.7977 |
| 3.0765 |
2.5173 |
3.8262 |
3.1359 |
2.6494 |
| H7 |
2.1413 |
1.1038 |
2.1733 |
2.6592 |
2.4812 |
3.0765 |
| 1.7688 |
2.5093 |
2.5426 |
3.0979 |
| H8 |
2.1338 |
1.1053 |
2.1796 |
3.3328 |
2.4720 |
2.5173 |
1.7688 |
| 2.5444 |
3.0944 |
2.5348 |
| H9 |
3.5011 |
2.1871 |
1.1004 |
3.9387 |
4.3476 |
3.8262 |
2.5093 |
2.5444 |
| 1.7788 |
1.7788 |
| H10 |
2.7951 |
2.1760 |
1.0996 |
2.6368 |
3.8109 |
3.1359 |
2.5426 |
3.0944 |
1.7788 |
| 1.7774 |
| H11 |
2.8360 |
2.1876 |
1.1025 |
3.3685 |
3.8452 |
2.6494 |
3.0979 |
2.5348 |
1.7788 |
1.7774 |
|
Maximum atom distance is 4.3476Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
113.217 |
|
C2 |
C1 |
F4 |
110.191 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
108.466 |
|
C1 |
C2 |
H8 |
107.799 |
|
C2 |
C1 |
H5 |
111.524 |
|
C2 |
C1 |
H6 |
111.363 |
|
C2 |
C3 |
H9 |
111.450 |
|
C2 |
C3 |
H10 |
110.614 |
|
C2 |
C3 |
H11 |
111.360 |
|
C3 |
C2 |
H7 |
110.148 |
|
C3 |
C2 |
H8 |
110.560 |
|
F4 |
C1 |
H5 |
107.387 |
|
F4 |
C1 |
H6 |
107.228 |
|
H5 |
C1 |
H6 |
108.974 |
|
H7 |
C2 |
H8 |
106.383 |
|
H9 |
C3 |
H10 |
107.909 |
|
H9 |
C3 |
H11 |
107.702 |
|
H10 |
C3 |
H11 |
107.639 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.