|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for CH3CHFCH3 (2-Fluoropropane)
1A' CS
1910171554
InChI=1S/C3H7F/c1-3(2)4/h3H,1-2H3 INChIKey=PRNZBCYBKGCOFI-UHFFFAOYSA-N
MP3/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.2773 |
0.2470 |
0.0000 |
|
0.0000 |
0.0427 |
0.3689 |
| F2 |
-0.8653 |
1.0462 |
0.0000 |
|
0.0000 |
1.3535 |
-0.1066 |
| H3 |
1.1449 |
0.9327 |
0.0000 |
|
0.0000 |
0.1050 |
1.4730 |
| C4 |
0.2773 |
-0.5873 |
1.2737 |
|
1.2737 |
-0.6400 |
-0.1107 |
| C5 |
0.2773 |
-0.5873 |
-1.2737 |
|
-1.2737 |
-0.6400 |
-0.1107 |
| H6 |
1.1924 |
-1.2002 |
1.3331 |
|
1.3331 |
-1.6675 |
0.2857 |
| H7 |
1.1924 |
-1.2002 |
-1.3331 |
|
-1.3331 |
-1.6675 |
0.2857 |
| H8 |
0.2321 |
0.0665 |
2.1595 |
|
2.1595 |
-0.0790 |
0.2281 |
| H9 |
0.2321 |
0.0665 |
-2.1595 |
|
-2.1595 |
-0.0790 |
0.2281 |
| H10 |
-0.5988 |
-1.2578 |
1.2874 |
|
1.2874 |
-0.6849 |
-1.2130 |
| H11 |
-0.5988 |
-1.2578 |
-1.2874 |
|
-1.2874 |
-0.6849 |
-1.2130 |
Atom - Atom Distances (Å)
| |
C1 |
F2 |
H3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.3944 |
1.1058 |
1.5227 |
1.5227 |
2.1700 |
2.1700 |
2.1675 |
2.1675 |
2.1655 |
2.1655 |
| F2 |
1.3944 |
| 2.0134 |
2.3657 |
2.3657 |
3.3253 |
3.3253 |
2.6129 |
2.6129 |
2.6527 |
2.6527 |
| H3 |
1.1058 |
2.0134 |
| 2.1646 |
2.1646 |
2.5157 |
2.5157 |
2.4994 |
2.4994 |
3.0815 |
3.0815 |
| C4 |
1.5227 |
2.3657 |
2.1646 |
| 2.5475 |
1.1029 |
2.8299 |
1.1018 |
3.4952 |
1.1033 |
2.7886 |
| C5 |
1.5227 |
2.3657 |
2.1646 |
2.5475 |
| 2.8299 |
1.1029 |
3.4952 |
1.1018 |
2.7886 |
1.1033 |
| H6 |
2.1700 |
3.3253 |
2.5157 |
1.1029 |
2.8299 |
| 2.6662 |
1.7915 |
3.8373 |
1.7926 |
3.1747 |
| H7 |
2.1700 |
3.3253 |
2.5157 |
2.8299 |
1.1029 |
2.6662 |
| 3.8373 |
1.7915 |
3.1747 |
1.7926 |
| H8 |
2.1675 |
2.6129 |
2.4994 |
1.1018 |
3.4952 |
1.7915 |
3.8373 |
| 4.3189 |
1.7901 |
3.7848 |
| H9 |
2.1675 |
2.6129 |
2.4994 |
3.4952 |
1.1018 |
3.8373 |
1.7915 |
4.3189 |
| 3.7848 |
1.7901 |
| H10 |
2.1655 |
2.6527 |
3.0815 |
1.1033 |
2.7886 |
1.7926 |
3.1747 |
1.7901 |
3.7848 |
| 2.5748 |
| H11 |
2.1655 |
2.6527 |
3.0815 |
2.7886 |
1.1033 |
3.1747 |
1.7926 |
3.7848 |
1.7901 |
2.5748 |
|
Maximum atom distance is 4.3189Å
between atoms H8 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
F2 |
C1 |
C4 |
108.304 |
|
F2 |
C1 |
C5 |
108.304 |
|
C4 |
C1 |
C5 |
113.547 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H8 |
110.321 |
|
C1 |
C4 |
H10 |
110.080 |
|
C1 |
C5 |
H7 |
110.458 |
|
C1 |
C5 |
H9 |
110.321 |
|
C1 |
C5 |
H11 |
110.080 |
|
F2 |
C1 |
H3 |
106.709 |
|
H3 |
C1 |
C4 |
109.863 |
|
H3 |
C1 |
C5 |
109.863 |
|
H7 |
C5 |
H9 |
108.694 |
|
H7 |
C5 |
H11 |
108.691 |
|
H8 |
C4 |
H10 |
108.545 |
|
H9 |
C5 |
H11 |
108.545 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.