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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 CH3CHFCH3 (2-Fluoropropane)
1A' CS
1910171554
InChI=1S/C3H7F/c1-3(2)4/h3H,1-2H3 INChIKey=PRNZBCYBKGCOFI-UHFFFAOYSA-N
QCISD(T)/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.2803 |
0.2466 |
0.0000 |
|
0.1458 |
0.1988 |
0.2803 |
| F2 |
-0.8737 |
1.0476 |
0.0000 |
|
0.6195 |
0.8448 |
-0.8737 |
| H3 |
1.1476 |
0.9381 |
0.0000 |
|
0.5548 |
0.7565 |
1.1476 |
| C4 |
0.2803 |
-0.5882 |
1.2758 |
|
0.6810 |
-1.2288 |
0.2803 |
| C5 |
0.2803 |
-0.5882 |
-1.2758 |
|
-1.3767 |
0.2802 |
0.2803 |
| H6 |
1.1986 |
-1.2020 |
1.3353 |
|
0.3660 |
-1.7589 |
1.1986 |
| H7 |
1.1986 |
-1.2020 |
-1.3353 |
|
-1.7876 |
-0.1796 |
1.1986 |
| H8 |
0.2349 |
0.0683 |
2.1634 |
|
1.7849 |
-1.2243 |
0.2349 |
| H9 |
0.2349 |
0.0683 |
-2.1634 |
|
-1.7042 |
1.3344 |
0.2349 |
| H10 |
-0.5984 |
-1.2601 |
1.2895 |
|
0.2947 |
-1.7787 |
-0.5984 |
| H11 |
-0.5984 |
-1.2601 |
-1.2895 |
|
-1.7850 |
-0.2536 |
-0.5984 |
Atom - Atom Distances (Å)
| |
C1 |
F2 |
H3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.4047 |
1.1092 |
1.5246 |
1.5246 |
2.1736 |
2.1736 |
2.1712 |
2.1712 |
2.1691 |
2.1691 |
| F2 |
1.4047 |
| 2.0242 |
2.3738 |
2.3738 |
3.3373 |
3.3373 |
2.6207 |
2.6207 |
2.6578 |
2.6578 |
| H3 |
1.1092 |
2.0242 |
| 2.1701 |
2.1701 |
2.5230 |
2.5230 |
2.5040 |
2.5040 |
3.0892 |
3.0892 |
| C4 |
1.5246 |
2.3738 |
2.1701 |
| 2.5517 |
1.1062 |
2.8351 |
1.1049 |
3.5016 |
1.1062 |
2.7936 |
| C5 |
1.5246 |
2.3738 |
2.1701 |
2.5517 |
| 2.8351 |
1.1062 |
3.5016 |
1.1049 |
2.7936 |
1.1062 |
| H6 |
2.1736 |
3.3373 |
2.5230 |
1.1062 |
2.8351 |
| 2.6706 |
1.7967 |
3.8449 |
1.7985 |
3.1815 |
| H7 |
2.1736 |
3.3373 |
2.5230 |
2.8351 |
1.1062 |
2.6706 |
| 3.8449 |
1.7967 |
3.1815 |
1.7985 |
| H8 |
2.1712 |
2.6207 |
2.5040 |
1.1049 |
3.5016 |
1.7967 |
3.8449 |
| 4.3268 |
1.7951 |
3.7922 |
| H9 |
2.1712 |
2.6207 |
2.5040 |
3.5016 |
1.1049 |
3.8449 |
1.7967 |
4.3268 |
| 3.7922 |
1.7951 |
| H10 |
2.1691 |
2.6578 |
3.0892 |
1.1062 |
2.7936 |
1.7985 |
3.1815 |
1.7951 |
3.7922 |
| 2.5790 |
| H11 |
2.1691 |
2.6578 |
3.0892 |
2.7936 |
1.1062 |
3.1815 |
1.7985 |
3.7922 |
1.7951 |
2.5790 |
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Maximum atom distance is 4.3268Å
between atoms H8 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
F2 |
C1 |
C4 |
108.191 |
|
F2 |
C1 |
C5 |
108.191 |
|
C4 |
C1 |
C5 |
113.610 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H8 |
110.301 |
|
C1 |
C4 |
H10 |
110.053 |
|
C1 |
C5 |
H7 |
110.413 |
|
C1 |
C5 |
H9 |
110.301 |
|
C1 |
C5 |
H11 |
110.053 |
|
F2 |
C1 |
H3 |
106.664 |
|
H3 |
C1 |
C4 |
109.959 |
|
H3 |
C1 |
C5 |
109.959 |
|
H7 |
C5 |
H9 |
108.701 |
|
H7 |
C5 |
H11 |
108.766 |
|
H8 |
C4 |
H10 |
108.559 |
|
H9 |
C5 |
H11 |
108.559 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.