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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
BLYP/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3342 |
0.1772 |
0.0000 |
|
0.0000 |
-0.0592 |
0.3737 |
| C2 |
-0.9277 |
1.0285 |
0.0000 |
|
0.0000 |
1.3795 |
-0.1232 |
| H3 |
1.2571 |
0.7819 |
0.0000 |
|
0.0000 |
-0.1307 |
1.4746 |
| F4 |
0.3342 |
-0.6501 |
1.1475 |
|
1.1475 |
-0.7205 |
-0.1236 |
| F5 |
0.3342 |
-0.6501 |
-1.1475 |
|
-1.1475 |
-0.7205 |
-0.1236 |
| H6 |
-1.8025 |
0.3618 |
0.0000 |
|
0.0000 |
1.3725 |
-1.2232 |
| H7 |
-0.9552 |
1.6619 |
0.8979 |
|
0.8979 |
1.9023 |
0.2354 |
| H8 |
-0.9552 |
1.6619 |
-0.8979 |
|
-0.8979 |
1.9023 |
0.2354 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
F4 |
F5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5222 |
1.1033 |
1.4147 |
1.4147 |
2.1447 |
2.1618 |
2.1618 |
| C2 |
1.5222 |
| 2.1986 |
2.3931 |
2.3931 |
1.0999 |
1.0992 |
1.0992 |
| H3 |
1.1033 |
2.1986 |
| 2.0540 |
2.0540 |
3.0883 |
2.5446 |
2.5446 |
| F4 |
1.4147 |
2.3931 |
2.0540 |
| 2.2951 |
2.6280 |
2.6590 |
3.3454 |
| F5 |
1.4147 |
2.3931 |
2.0540 |
2.2951 |
| 2.6280 |
3.3454 |
2.6590 |
| H6 |
2.1447 |
1.0999 |
3.0883 |
2.6280 |
2.6280 |
| 1.7929 |
1.7929 |
| H7 |
2.1618 |
1.0992 |
2.5446 |
2.6590 |
3.3454 |
1.7929 |
| 1.7958 |
| H8 |
2.1618 |
1.0992 |
2.5446 |
3.3454 |
2.6590 |
1.7929 |
1.7958 |
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Maximum atom distance is 3.3454Å
between atoms F4 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
F4 |
109.089 |
|
C2 |
C1 |
F5 |
109.089 |
|
F4 |
C1 |
F5 |
108.420 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
108.688 |
|
C1 |
C2 |
H7 |
110.063 |
|
C1 |
C2 |
H8 |
110.063 |
|
C2 |
C1 |
H3 |
112.764 |
|
H3 |
C1 |
F4 |
108.694 |
|
H3 |
C1 |
F5 |
108.694 |
|
H6 |
C2 |
H7 |
109.229 |
|
H6 |
C2 |
H8 |
109.229 |
|
H7 |
C2 |
H8 |
109.547 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.