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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
mPW1PW91/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.2801 |
0.2358 |
0.0000 |
|
0.0000 |
0.0289 |
0.3650 |
| F2 |
-0.8747 |
1.0444 |
0.0000 |
|
0.0000 |
1.3583 |
-0.1042 |
| H3 |
1.1277 |
0.9371 |
0.0000 |
|
0.0000 |
0.1065 |
1.4624 |
| C4 |
0.2801 |
-0.5834 |
1.2703 |
|
1.2703 |
-0.6375 |
-0.1114 |
| C5 |
0.2801 |
-0.5834 |
-1.2703 |
|
-1.2703 |
-0.6375 |
-0.1114 |
| H6 |
1.1990 |
-1.1803 |
1.3324 |
|
1.3324 |
-1.6575 |
0.2890 |
| H7 |
1.1990 |
-1.1803 |
-1.3324 |
|
-1.3324 |
-1.6575 |
0.2890 |
| H8 |
0.2324 |
0.0696 |
2.1489 |
|
2.1489 |
-0.0785 |
0.2295 |
| H9 |
0.2324 |
0.0696 |
-2.1489 |
|
-2.1489 |
-0.0785 |
0.2295 |
| H10 |
-0.5799 |
-1.2645 |
1.2898 |
|
1.2898 |
-0.6914 |
-1.2071 |
| H11 |
-0.5799 |
-1.2645 |
-1.2898 |
|
-1.2898 |
-0.6914 |
-1.2071 |
Atom - Atom Distances (Å)
| |
C1 |
F2 |
H3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.4097 |
1.1001 |
1.5115 |
1.5115 |
2.1506 |
2.1506 |
2.1558 |
2.1558 |
2.1573 |
2.1573 |
| F2 |
1.4097 |
| 2.0052 |
2.3657 |
2.3657 |
3.3203 |
3.3203 |
2.6064 |
2.6064 |
2.6611 |
2.6611 |
| H3 |
1.1001 |
2.0052 |
| 2.1550 |
2.1550 |
2.5027 |
2.5027 |
2.4843 |
2.4843 |
3.0703 |
3.0703 |
| C4 |
1.5115 |
2.3657 |
2.1550 |
| 2.5406 |
1.0975 |
2.8239 |
1.0957 |
3.4813 |
1.0972 |
2.7853 |
| C5 |
1.5115 |
2.3657 |
2.1550 |
2.5406 |
| 2.8239 |
1.0975 |
3.4813 |
1.0957 |
2.7853 |
1.0972 |
| H6 |
2.1506 |
3.3203 |
2.5027 |
1.0975 |
2.8239 |
| 2.6647 |
1.7786 |
3.8230 |
1.7814 |
3.1698 |
| H7 |
2.1506 |
3.3203 |
2.5027 |
2.8239 |
1.0975 |
2.6647 |
| 3.8230 |
1.7786 |
3.1698 |
1.7814 |
| H8 |
2.1558 |
2.6064 |
2.4843 |
1.0957 |
3.4813 |
1.7786 |
3.8230 |
| 4.2977 |
1.7825 |
3.7768 |
| H9 |
2.1558 |
2.6064 |
2.4843 |
3.4813 |
1.0957 |
3.8230 |
1.7786 |
4.2977 |
| 3.7768 |
1.7825 |
| H10 |
2.1573 |
2.6611 |
3.0703 |
1.0972 |
2.7853 |
1.7814 |
3.1698 |
1.7825 |
3.7768 |
| 2.5797 |
| H11 |
2.1573 |
2.6611 |
3.0703 |
2.7853 |
1.0972 |
3.1698 |
1.7814 |
3.7768 |
1.7825 |
2.5797 |
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Maximum atom distance is 4.2977Å
between atoms H8 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
F2 |
C1 |
C4 |
108.112 |
|
F2 |
C1 |
C5 |
108.112 |
|
C4 |
C1 |
C5 |
114.365 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H8 |
110.541 |
|
C1 |
C4 |
H10 |
110.575 |
|
C1 |
C5 |
H7 |
110.016 |
|
C1 |
C5 |
H9 |
110.541 |
|
C1 |
C5 |
H11 |
110.575 |
|
F2 |
C1 |
H3 |
105.394 |
|
H3 |
C1 |
C4 |
110.212 |
|
H3 |
C1 |
C5 |
110.212 |
|
H7 |
C5 |
H9 |
108.373 |
|
H7 |
C5 |
H11 |
108.519 |
|
H8 |
C4 |
H10 |
108.755 |
|
H9 |
C5 |
H11 |
108.755 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.