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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 CH3CHF2 (Ethane, 1,1-difluoro-)
1A' CS
1910171554
InChI=1S/C2H4F2/c1-2(3)4/h2H,1H3 INChIKey=NPNPZTNLOVBDOC-UHFFFAOYSA-N
MP2=FULL/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3328 |
0.1471 |
0.0000 |
|
0.1975 |
0.2678 |
0.1471 |
| C2 |
-0.9293 |
1.0939 |
0.0000 |
|
-0.5515 |
-0.7480 |
1.0939 |
| H3 |
1.2732 |
0.7727 |
0.0000 |
|
0.7556 |
1.0248 |
0.7727 |
| F4 |
0.3328 |
-0.6765 |
1.1301 |
|
1.1070 |
-0.4028 |
-0.6765 |
| F5 |
0.3328 |
-0.6765 |
-1.1301 |
|
-0.7121 |
0.9385 |
-0.6765 |
| H6 |
-1.8534 |
0.4926 |
0.0000 |
|
-1.0999 |
-1.4917 |
0.4926 |
| H7 |
-0.9149 |
1.7332 |
0.8979 |
|
0.1798 |
-1.2693 |
1.7332 |
| H8 |
-0.9149 |
1.7332 |
-0.8979 |
|
-1.2657 |
-0.2035 |
1.7332 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
F4 |
F5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5778 |
1.1296 |
1.3984 |
1.3984 |
2.2133 |
2.2088 |
2.2088 |
| C2 |
1.5778 |
| 2.2259 |
2.4504 |
2.4504 |
1.1025 |
1.1024 |
1.1024 |
| H3 |
1.1296 |
2.2259 |
| 2.0644 |
2.0644 |
3.1391 |
2.5528 |
2.5528 |
| F4 |
1.3984 |
2.4504 |
2.0644 |
| 2.2602 |
2.7245 |
2.7235 |
3.3877 |
| F5 |
1.3984 |
2.4504 |
2.0644 |
2.2602 |
| 2.7245 |
3.3877 |
2.7235 |
| H6 |
2.2133 |
1.1025 |
3.1391 |
2.7245 |
2.7245 |
| 1.7962 |
1.7962 |
| H7 |
2.2088 |
1.1024 |
2.5528 |
2.7235 |
3.3877 |
1.7962 |
| 1.7959 |
| H8 |
2.2088 |
1.1024 |
2.5528 |
3.3877 |
2.7235 |
1.7962 |
1.7959 |
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Maximum atom distance is 3.3877Å
between atoms F4 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
F4 |
110.698 |
|
C2 |
C1 |
F5 |
110.698 |
|
F4 |
C1 |
F5 |
107.833 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
110.066 |
|
C1 |
C2 |
H7 |
109.729 |
|
C1 |
C2 |
H8 |
109.729 |
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C2 |
C1 |
H3 |
109.488 |
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H3 |
C1 |
F4 |
109.039 |
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H3 |
C1 |
F5 |
109.039 |
|
H6 |
C2 |
H7 |
109.105 |
|
H6 |
C2 |
H8 |
109.105 |
|
H7 |
C2 |
H8 |
109.086 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.