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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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
PBEPBE/6-31G(2df,p)
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8073 |
0.5132 |
0.2905 |
|
0.7657 |
0.5758 |
0.2856 |
| C2 |
-0.5973 |
0.6687 |
-0.2768 |
|
-0.6395 |
0.6179 |
-0.2998 |
| C3 |
-1.5213 |
-0.4875 |
0.1179 |
|
-1.4846 |
-0.5905 |
0.1148 |
| F4 |
1.3797 |
-0.6673 |
-0.1710 |
|
1.4251 |
-0.5723 |
-0.1400 |
| H5 |
1.4578 |
1.3563 |
-0.0108 |
|
1.3589 |
1.4550 |
-0.0304 |
| H6 |
0.7821 |
0.4724 |
1.3978 |
|
0.7302 |
0.5607 |
1.3932 |
| H7 |
-0.5243 |
0.7400 |
-1.3767 |
|
-0.5585 |
0.6670 |
-1.4003 |
| H8 |
-1.0025 |
1.6349 |
0.0754 |
|
-1.1157 |
1.5615 |
0.0236 |
| H9 |
-2.5151 |
-0.3869 |
-0.3451 |
|
-2.4774 |
-0.5717 |
-0.3607 |
| H10 |
-1.0869 |
-1.4467 |
-0.2030 |
|
-0.9801 |
-1.5243 |
-0.1772 |
| H11 |
-1.6603 |
-0.5312 |
1.2115 |
|
-1.6333 |
-0.6170 |
1.2077 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
F4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5228 |
2.5404 |
1.3907 |
1.1067 |
1.1083 |
2.1457 |
2.1401 |
3.5003 |
2.7699 |
2.8334 |
| C2 |
1.5228 |
|
1.5318 |
2.3885 |
2.1833 |
2.1784 |
1.1046 |
1.1053 |
2.1902 |
2.1726 |
2.1875 |
| C3 |
2.5404 |
1.5318 |
| 2.9209 |
3.5058 |
2.8045 |
2.1758 |
2.1852 |
1.1009 |
1.1008 |
1.1033 |
| F4 |
1.3907 |
2.3885 |
2.9209 |
| 2.0314 |
2.0291 |
2.6569 |
3.3220 |
3.9088 |
2.5870 |
3.3424 |
| H5 |
1.1067 |
2.1833 |
3.5058 |
2.0314 |
| 1.7949 |
2.4848 |
2.4775 |
4.3513 |
3.7906 |
3.8444 |
| H6 |
1.1083 |
2.1784 |
2.8045 |
2.0291 |
1.7949 |
| 3.0782 |
2.5069 |
3.8271 |
3.1206 |
2.6471 |
| H7 |
2.1457 |
1.1046 |
2.1758 |
2.6569 |
2.4848 |
3.0782 |
| 1.7714 |
2.5094 |
2.5446 |
3.0992 |
| H8 |
2.1401 |
1.1053 |
2.1852 |
3.3220 |
2.4775 |
2.5069 |
1.7714 |
| 2.5597 |
3.0952 |
2.5329 |
| H9 |
3.5003 |
2.1902 |
1.1009 |
3.9088 |
4.3513 |
3.8271 |
2.5094 |
2.5597 |
| 1.7841 |
1.7817 |
| H10 |
2.7699 |
2.1726 |
1.1008 |
2.5870 |
3.7906 |
3.1206 |
2.5446 |
3.0952 |
1.7841 |
| 1.7799 |
| H11 |
2.8334 |
2.1875 |
1.1033 |
3.3424 |
3.8444 |
2.6471 |
3.0992 |
2.5329 |
1.7817 |
1.7799 |
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Maximum atom distance is 4.3513Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
112.537 |
|
C2 |
C1 |
F4 |
110.043 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
108.457 |
|
C1 |
C2 |
H8 |
107.984 |
|
C2 |
C1 |
H5 |
111.275 |
|
C2 |
C1 |
H6 |
110.792 |
|
C2 |
C3 |
H9 |
111.544 |
|
C2 |
C3 |
H10 |
110.152 |
|
C2 |
C3 |
H11 |
111.183 |
|
C3 |
C2 |
H7 |
110.188 |
|
C3 |
C2 |
H8 |
110.887 |
|
F4 |
C1 |
H5 |
108.321 |
|
F4 |
C1 |
H6 |
108.043 |
|
H5 |
C1 |
H6 |
108.266 |
|
H7 |
C2 |
H8 |
106.567 |
|
H9 |
C3 |
H10 |
108.253 |
|
H9 |
C3 |
H11 |
107.863 |
|
H10 |
C3 |
H11 |
107.708 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.