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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
HF/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3276 |
0.1718 |
0.0000 |
|
-0.0578 |
0.0000 |
0.3654 |
| C2 |
-0.9100 |
1.0220 |
0.0000 |
|
1.3632 |
0.0000 |
-0.1198 |
| H3 |
1.2370 |
0.7424 |
0.0000 |
|
-0.1430 |
0.0000 |
1.4355 |
| F4 |
0.3276 |
-0.6430 |
1.1118 |
|
-0.7115 |
1.1118 |
-0.1211 |
| F5 |
0.3276 |
-0.6430 |
-1.1118 |
|
-0.7115 |
-1.1118 |
-0.1211 |
| H6 |
-1.7798 |
0.3796 |
0.0000 |
|
1.3672 |
0.0000 |
-1.2011 |
| H7 |
-0.9301 |
1.6448 |
0.8827 |
|
1.8748 |
0.8827 |
0.2359 |
| H8 |
-0.9301 |
1.6448 |
-0.8827 |
|
1.8748 |
-0.8827 |
0.2359 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
F4 |
F5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5015 |
1.0735 |
1.3784 |
1.3784 |
2.1177 |
2.1285 |
2.1285 |
| C2 |
1.5015 |
| 2.1651 |
2.3537 |
2.3537 |
1.0814 |
1.0805 |
1.0805 |
| H3 |
1.0735 |
2.1651 |
| 1.9956 |
1.9956 |
3.0385 |
2.5079 |
2.5079 |
| F4 |
1.3784 |
2.3537 |
1.9956 |
| 2.2235 |
2.5929 |
2.6208 |
3.2854 |
| F5 |
1.3784 |
2.3537 |
1.9956 |
2.2235 |
| 2.5929 |
3.2854 |
2.6208 |
| H6 |
2.1177 |
1.0814 |
3.0385 |
2.5929 |
2.5929 |
| 1.7612 |
1.7612 |
| H7 |
2.1285 |
1.0805 |
2.5079 |
2.6208 |
3.2854 |
1.7612 |
| 1.7654 |
| H8 |
2.1285 |
1.0805 |
2.5079 |
3.2854 |
2.6208 |
1.7612 |
1.7654 |
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Maximum atom distance is 3.2854Å
between atoms F4 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
F4 |
109.557 |
|
C2 |
C1 |
F5 |
109.557 |
|
F4 |
C1 |
F5 |
107.520 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
109.067 |
|
C1 |
C2 |
H7 |
109.982 |
|
C1 |
C2 |
H8 |
109.982 |
|
C2 |
C1 |
H3 |
113.406 |
|
H3 |
C1 |
F4 |
108.313 |
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H3 |
C1 |
F5 |
108.313 |
|
H6 |
C2 |
H7 |
109.111 |
|
H6 |
C2 |
H8 |
109.111 |
|
H7 |
C2 |
H8 |
109.567 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.