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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
BLYP/STO-3G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8322 |
0.5211 |
0.2932 |
|
0.7921 |
0.5815 |
0.2905 |
| C2 |
-0.6436 |
0.6812 |
-0.2870 |
|
-0.6842 |
0.6306 |
-0.3079 |
| C3 |
-1.5679 |
-0.5156 |
0.1232 |
|
-1.5314 |
-0.6167 |
0.1182 |
| F4 |
1.4556 |
-0.6677 |
-0.1730 |
|
1.4988 |
-0.5722 |
-0.1440 |
| H5 |
1.4362 |
1.4264 |
-0.0084 |
|
1.3380 |
1.5188 |
-0.0240 |
| H6 |
0.7770 |
0.5173 |
1.4210 |
|
0.7243 |
0.5971 |
1.4176 |
| H7 |
-0.5879 |
0.7494 |
-1.3955 |
|
-0.6204 |
0.6797 |
-1.4169 |
| H8 |
-1.0640 |
1.6393 |
0.0904 |
|
-1.1719 |
1.5660 |
0.0449 |
| H9 |
-2.5711 |
-0.4124 |
-0.3374 |
|
-2.5338 |
-0.5903 |
-0.3547 |
| H10 |
-1.1236 |
-1.4740 |
-0.2141 |
|
-1.0203 |
-1.5499 |
-0.1943 |
| H11 |
-1.6908 |
-0.5574 |
1.2244 |
|
-1.6640 |
-0.6440 |
1.2186 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
F4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5938 |
2.6200 |
1.4210 |
1.1293 |
1.1292 |
2.2182 |
2.2107 |
3.5849 |
2.8395 |
2.8975 |
| C2 |
1.5938 |
|
1.5669 |
2.4979 |
2.2268 |
2.2276 |
1.1120 |
1.1123 |
2.2167 |
2.2092 |
2.2170 |
| C3 |
2.6200 |
1.5669 |
| 3.0418 |
3.5797 |
2.8723 |
2.2062 |
2.2134 |
1.1087 |
1.1089 |
1.1088 |
| F4 |
1.4210 |
2.4979 |
3.0418 |
| 2.1006 |
2.0990 |
2.7710 |
3.4264 |
4.0381 |
2.7026 |
3.4445 |
| H5 |
1.1293 |
2.2268 |
3.5797 |
2.1006 |
| 1.8178 |
2.5455 |
2.5113 |
4.4214 |
3.8739 |
3.9030 |
| H6 |
1.1292 |
2.2276 |
2.8723 |
2.0990 |
1.8178 |
| 3.1384 |
2.5336 |
3.8944 |
3.2018 |
2.6989 |
| H7 |
2.2182 |
1.1120 |
2.2062 |
2.7710 |
2.5455 |
3.1384 |
| 1.7963 |
2.5303 |
2.5741 |
3.1285 |
| H8 |
2.2107 |
1.1123 |
2.2134 |
3.4264 |
2.5113 |
2.5336 |
1.7963 |
| 2.5815 |
3.1287 |
2.5503 |
| H9 |
3.5849 |
2.2167 |
1.1087 |
4.0381 |
4.4214 |
3.8944 |
2.5303 |
2.5815 |
| 1.7993 |
1.7986 |
| H10 |
2.8395 |
2.2092 |
1.1089 |
2.7026 |
3.8739 |
3.2018 |
2.5741 |
3.1287 |
1.7993 |
| 1.7976 |
| H11 |
2.8975 |
2.2170 |
1.1088 |
3.4445 |
3.9030 |
2.6989 |
3.1285 |
2.5503 |
1.7986 |
1.7976 |
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Maximum atom distance is 4.4214Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
111.976 |
|
C2 |
C1 |
F4 |
111.769 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
108.824 |
|
C1 |
C2 |
H8 |
108.241 |
|
C2 |
C1 |
H5 |
108.516 |
|
C2 |
C1 |
H6 |
108.585 |
|
C2 |
C3 |
H9 |
110.725 |
|
C2 |
C3 |
H10 |
110.126 |
|
C2 |
C3 |
H11 |
110.739 |
|
C3 |
C2 |
H7 |
109.715 |
|
C3 |
C2 |
H8 |
110.253 |
|
F4 |
C1 |
H5 |
110.384 |
|
F4 |
C1 |
H6 |
110.259 |
|
H5 |
C1 |
H6 |
107.192 |
|
H7 |
C2 |
H8 |
107.719 |
|
H9 |
C3 |
H10 |
108.462 |
|
H9 |
C3 |
H11 |
108.412 |
|
H10 |
C3 |
H11 |
108.301 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.