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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
MP3=FULL/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.7998 |
0.5186 |
0.2943 |
|
0.7577 |
0.5810 |
0.2889 |
| C2 |
-0.5929 |
0.6649 |
-0.2808 |
|
-0.6348 |
0.6141 |
-0.3039 |
| C3 |
-1.5108 |
-0.4866 |
0.1200 |
|
-1.4742 |
-0.5889 |
0.1172 |
| F4 |
1.3708 |
-0.6660 |
-0.1709 |
|
1.4162 |
-0.5716 |
-0.1397 |
| H5 |
1.4525 |
1.3441 |
-0.0076 |
|
1.3543 |
1.4427 |
-0.0277 |
| H6 |
0.7758 |
0.4666 |
1.3886 |
|
0.7244 |
0.5549 |
1.3839 |
| H7 |
-0.5118 |
0.7208 |
-1.3720 |
|
-0.5448 |
0.6481 |
-1.3953 |
| H8 |
-1.0051 |
1.6232 |
0.0585 |
|
-1.1175 |
1.5492 |
0.0062 |
| H9 |
-2.5032 |
-0.3728 |
-0.3247 |
|
-2.4667 |
-0.5567 |
-0.3402 |
| H10 |
-1.0916 |
-1.4386 |
-0.2129 |
|
-0.9850 |
-1.5170 |
-0.1865 |
| H11 |
-1.6306 |
-0.5306 |
1.2076 |
|
-1.6036 |
-0.6140 |
1.2044 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
F4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5138 |
2.5258 |
1.3950 |
1.0948 |
1.0958 |
2.1301 |
2.1292 |
3.4767 |
2.7686 |
2.8003 |
| C2 |
1.5138 |
|
1.5262 |
2.3748 |
2.1724 |
2.1678 |
1.0956 |
1.0970 |
2.1744 |
2.1629 |
2.1729 |
| C3 |
2.5258 |
1.5262 |
| 2.9018 |
3.4855 |
2.7832 |
2.1637 |
2.1705 |
1.0934 |
1.0922 |
1.0951 |
| F4 |
1.3950 |
2.3748 |
2.9018 |
| 2.0184 |
2.0172 |
2.6286 |
3.3073 |
3.8881 |
2.5811 |
3.3057 |
| H5 |
1.0948 |
2.1724 |
3.4855 |
2.0184 |
| 1.7826 |
2.4715 |
2.4743 |
4.3239 |
3.7759 |
3.8075 |
| H6 |
1.0958 |
2.1678 |
2.7832 |
2.0172 |
1.7826 |
| 3.0567 |
2.5058 |
3.7936 |
3.1115 |
2.6111 |
| H7 |
2.1301 |
1.0956 |
2.1637 |
2.6286 |
2.4715 |
3.0567 |
| 1.7618 |
2.5017 |
2.5184 |
3.0777 |
| H8 |
2.1292 |
1.0970 |
2.1705 |
3.3073 |
2.4743 |
2.5058 |
1.7618 |
| 2.5249 |
3.0751 |
2.5201 |
| H9 |
3.4767 |
2.1744 |
1.0934 |
3.8881 |
4.3239 |
3.7936 |
2.5017 |
2.5249 |
| 1.7723 |
1.7703 |
| H10 |
2.7686 |
2.1629 |
1.0922 |
2.5811 |
3.7759 |
3.1115 |
2.5184 |
3.0751 |
1.7723 |
| 1.7700 |
| H11 |
2.8003 |
2.1729 |
1.0951 |
3.3057 |
3.8075 |
2.6111 |
3.0777 |
2.5201 |
1.7703 |
1.7700 |
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Maximum atom distance is 4.3239Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
112.373 |
|
C2 |
C1 |
F4 |
109.387 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
108.373 |
|
C1 |
C2 |
H8 |
108.219 |
|
C2 |
C1 |
H5 |
111.768 |
|
C2 |
C1 |
H6 |
111.337 |
|
C2 |
C3 |
H9 |
111.138 |
|
C2 |
C3 |
H10 |
110.288 |
|
C2 |
C3 |
H11 |
110.915 |
|
C3 |
C2 |
H7 |
110.154 |
|
C3 |
C2 |
H8 |
110.600 |
|
F4 |
C1 |
H5 |
107.713 |
|
F4 |
C1 |
H6 |
107.559 |
|
H5 |
C1 |
H6 |
108.922 |
|
H7 |
C2 |
H8 |
106.936 |
|
H9 |
C3 |
H10 |
108.371 |
|
H9 |
C3 |
H11 |
107.985 |
|
H10 |
C3 |
H11 |
108.036 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.