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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/aug-cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.7927 |
0.5230 |
0.3066 |
|
-0.8307 |
0.4781 |
0.2781 |
| C2 |
-0.6018 |
0.6446 |
-0.2938 |
|
0.5607 |
0.6733 |
-0.3101 |
| C3 |
-1.5619 |
-0.4847 |
0.1200 |
|
1.5893 |
-0.3723 |
0.1558 |
| F4 |
1.4412 |
-0.6547 |
-0.1708 |
|
-1.3908 |
-0.7574 |
-0.1635 |
| H5 |
1.4330 |
1.3684 |
0.0237 |
|
-1.5228 |
1.2672 |
-0.0430 |
| H6 |
0.7620 |
0.4389 |
1.4019 |
|
-0.8098 |
0.4355 |
1.3759 |
| H7 |
-0.5100 |
0.6870 |
-1.3881 |
|
0.4817 |
0.6703 |
-1.4062 |
| H8 |
-1.0042 |
1.6192 |
0.0239 |
|
0.8915 |
1.6839 |
-0.0235 |
| H9 |
-2.5509 |
-0.3423 |
-0.3316 |
|
2.5727 |
-0.1787 |
-0.2892 |
| H10 |
-1.1822 |
-1.4616 |
-0.1996 |
|
1.2814 |
-1.3836 |
-0.1324 |
| H11 |
-1.6923 |
-0.5137 |
1.2100 |
|
1.7061 |
-0.3533 |
1.2476 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
F4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5232 |
2.5680 |
1.4266 |
1.0976 |
1.0989 |
2.1439 |
2.1238 |
3.5123 |
2.8452 |
2.8401 |
| C2 |
1.5232 |
|
1.5389 |
2.4243 |
2.1829 |
2.1858 |
1.0990 |
1.1012 |
2.1850 |
2.1867 |
2.1891 |
| C3 |
2.5680 |
1.5389 |
| 3.0219 |
3.5232 |
2.8102 |
2.1802 |
2.1787 |
1.0965 |
1.0957 |
1.0982 |
| F4 |
1.4266 |
2.4243 |
3.0219 |
| 2.0325 |
2.0323 |
2.6625 |
3.3449 |
4.0075 |
2.7448 |
3.4272 |
| H5 |
1.0976 |
2.1829 |
3.5232 |
2.0325 |
| 1.7927 |
2.4965 |
2.4500 |
4.3502 |
3.8598 |
3.8363 |
| H6 |
1.0989 |
2.1858 |
2.8102 |
2.0323 |
1.7927 |
| 3.0763 |
2.5320 |
3.8198 |
3.1554 |
2.6397 |
| H7 |
2.1439 |
1.0990 |
2.1802 |
2.6625 |
2.4965 |
3.0763 |
| 1.7627 |
2.5181 |
2.5457 |
3.0967 |
| H8 |
2.1238 |
1.1012 |
2.1787 |
3.3449 |
2.4500 |
2.5320 |
1.7627 |
| 2.5231 |
3.0940 |
2.5356 |
| H9 |
3.5123 |
2.1850 |
1.0965 |
4.0075 |
4.3502 |
3.8198 |
2.5181 |
2.5231 |
| 1.7731 |
1.7729 |
| H10 |
2.8452 |
2.1867 |
1.0957 |
2.7448 |
3.8598 |
3.1554 |
2.5457 |
3.0940 |
1.7731 |
| 1.7737 |
| H11 |
2.8401 |
2.1891 |
1.0982 |
3.4272 |
3.8363 |
2.6397 |
3.0967 |
2.5356 |
1.7729 |
1.7737 |
|
Maximum atom distance is 4.3502Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
113.993 |
|
C2 |
C1 |
F4 |
110.496 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
108.609 |
|
C1 |
C2 |
H8 |
106.944 |
|
C2 |
C1 |
H5 |
111.773 |
|
C2 |
C1 |
H6 |
111.924 |
|
C2 |
C3 |
H9 |
110.894 |
|
C2 |
C3 |
H10 |
111.076 |
|
C2 |
C3 |
H11 |
111.118 |
|
C3 |
C2 |
H7 |
110.372 |
|
C3 |
C2 |
H8 |
110.119 |
|
F4 |
C1 |
H5 |
106.529 |
|
F4 |
C1 |
H6 |
106.443 |
|
H5 |
C1 |
H6 |
109.399 |
|
H7 |
C2 |
H8 |
106.479 |
|
H9 |
C3 |
H10 |
107.955 |
|
H9 |
C3 |
H11 |
107.760 |
|
H10 |
C3 |
H11 |
107.892 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.