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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
CCD/6-311G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8040 |
0.5099 |
0.2969 |
|
0.7635 |
0.5716 |
0.2915 |
| C2 |
-0.5920 |
0.6640 |
-0.2818 |
|
-0.6328 |
0.6142 |
-0.3051 |
| C3 |
-1.5230 |
-0.4841 |
0.1186 |
|
-1.4874 |
-0.5849 |
0.1159 |
| F4 |
1.3799 |
-0.6607 |
-0.1725 |
|
1.4240 |
-0.5681 |
-0.1412 |
| H5 |
1.4525 |
1.3422 |
0.0030 |
|
1.3567 |
1.4389 |
-0.0175 |
| H6 |
0.7716 |
0.4479 |
1.3911 |
|
0.7224 |
0.5354 |
1.3866 |
| H7 |
-0.5109 |
0.7211 |
-1.3740 |
|
-0.5429 |
0.6488 |
-1.3975 |
| H8 |
-0.9971 |
1.6240 |
0.0644 |
|
-1.1070 |
1.5524 |
0.0117 |
| H9 |
-2.5158 |
-0.3589 |
-0.3254 |
|
-2.4811 |
-0.5398 |
-0.3413 |
| H10 |
-1.1135 |
-1.4414 |
-0.2167 |
|
-1.0092 |
-1.5198 |
-0.1901 |
| H11 |
-1.6402 |
-0.5273 |
1.2081 |
|
-1.6143 |
-0.6083 |
1.2048 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
F4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5190 |
2.5367 |
1.3865 |
1.0953 |
1.0965 |
2.1367 |
2.1305 |
3.4876 |
2.7836 |
2.8072 |
| C2 |
1.5190 |
|
1.5315 |
2.3781 |
2.1727 |
2.1690 |
1.0967 |
1.0979 |
2.1793 |
2.1700 |
2.1767 |
| C3 |
2.5367 |
1.5315 |
| 2.9228 |
3.4932 |
2.7844 |
2.1690 |
2.1734 |
1.0947 |
1.0938 |
1.0966 |
| F4 |
1.3865 |
2.3781 |
2.9228 |
| 2.0120 |
2.0110 |
2.6321 |
3.3055 |
3.9104 |
2.6132 |
3.3234 |
| H5 |
1.0953 |
2.1727 |
3.4932 |
2.0120 |
| 1.7862 |
2.4773 |
2.4665 |
4.3300 |
3.7922 |
3.8095 |
| H6 |
1.0965 |
2.1690 |
2.7844 |
2.0110 |
1.7862 |
| 3.0602 |
2.5043 |
3.7952 |
3.1158 |
2.6079 |
| H7 |
2.1367 |
1.0967 |
2.1690 |
2.6321 |
2.4773 |
3.0602 |
| 1.7665 |
2.5071 |
2.5256 |
3.0823 |
| H8 |
2.1305 |
1.0979 |
2.1734 |
3.3055 |
2.4665 |
2.5043 |
1.7665 |
| 2.5278 |
3.0804 |
2.5199 |
| H9 |
3.4876 |
2.1793 |
1.0947 |
3.9104 |
4.3300 |
3.7952 |
2.5071 |
2.5278 |
| 1.7748 |
1.7738 |
| H10 |
2.7836 |
2.1700 |
1.0938 |
2.6132 |
3.7922 |
3.1158 |
2.5256 |
3.0804 |
1.7748 |
| 1.7728 |
| H11 |
2.8072 |
2.1767 |
1.0966 |
3.3234 |
3.8095 |
2.6079 |
3.0823 |
2.5199 |
1.7738 |
1.7728 |
|
Maximum atom distance is 4.3300Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
112.523 |
|
C2 |
C1 |
F4 |
109.778 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
108.467 |
|
C1 |
C2 |
H8 |
107.921 |
|
C2 |
C1 |
H5 |
111.396 |
|
C2 |
C1 |
H6 |
111.020 |
|
C2 |
C3 |
H9 |
111.071 |
|
C2 |
C3 |
H10 |
110.385 |
|
C2 |
C3 |
H11 |
110.750 |
|
C3 |
C2 |
H7 |
110.140 |
|
C3 |
C2 |
H8 |
110.406 |
|
F4 |
C1 |
H5 |
107.751 |
|
F4 |
C1 |
H6 |
107.600 |
|
H5 |
C1 |
H6 |
109.165 |
|
H7 |
C2 |
H8 |
107.205 |
|
H9 |
C3 |
H10 |
108.377 |
|
H9 |
C3 |
H11 |
108.091 |
|
H10 |
C3 |
H11 |
108.065 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.