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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
B2PLYP/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3255 |
0.1660 |
0.0000 |
|
-0.0600 |
0.0000 |
0.3605 |
| C2 |
-0.9067 |
1.0284 |
0.0000 |
|
1.3659 |
0.0000 |
-0.1181 |
| H3 |
1.2635 |
0.7272 |
0.0000 |
|
-0.1660 |
0.0000 |
1.4483 |
| F4 |
0.3255 |
-0.6444 |
1.1051 |
|
-0.7118 |
1.1051 |
-0.1212 |
| F5 |
0.3255 |
-0.6444 |
-1.1051 |
|
-0.7118 |
-1.1051 |
-0.1212 |
| H6 |
-1.7888 |
0.3855 |
0.0000 |
|
1.3731 |
0.0000 |
-1.2095 |
| H7 |
-0.9237 |
1.6605 |
0.8896 |
|
1.8844 |
0.8896 |
0.2439 |
| H8 |
-0.9237 |
1.6605 |
-0.8896 |
|
1.8844 |
-0.8896 |
0.2439 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
F4 |
F5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5040 |
1.0930 |
1.3705 |
1.3705 |
2.1257 |
2.1414 |
2.1414 |
| C2 |
1.5040 |
| 2.1910 |
2.3533 |
2.3533 |
1.0915 |
1.0915 |
1.0915 |
| H3 |
1.0930 |
2.1910 |
| 1.9956 |
1.9956 |
3.0713 |
2.5389 |
2.5389 |
| F4 |
1.3705 |
2.3533 |
1.9956 |
| 2.2103 |
2.5985 |
2.6305 |
3.2943 |
| F5 |
1.3705 |
2.3533 |
1.9956 |
2.2103 |
| 2.5985 |
3.2943 |
2.6305 |
| H6 |
2.1257 |
1.0915 |
3.0713 |
2.5985 |
2.5985 |
| 1.7792 |
1.7792 |
| H7 |
2.1414 |
1.0915 |
2.5389 |
2.6305 |
3.2943 |
1.7792 |
| 1.7793 |
| H8 |
2.1414 |
1.0915 |
2.5389 |
3.2943 |
2.6305 |
1.7792 |
1.7793 |
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Maximum atom distance is 3.2943Å
between atoms F4 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
F4 |
109.820 |
|
C2 |
C1 |
F5 |
109.820 |
|
F4 |
C1 |
F5 |
107.491 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
108.928 |
|
C1 |
C2 |
H7 |
110.170 |
|
C1 |
C2 |
H8 |
110.170 |
|
C2 |
C1 |
H3 |
114.123 |
|
H3 |
C1 |
F4 |
107.675 |
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H3 |
C1 |
F5 |
107.675 |
|
H6 |
C2 |
H7 |
109.182 |
|
H6 |
C2 |
H8 |
109.182 |
|
H7 |
C2 |
H8 |
109.188 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.