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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
HSEh1PBE/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3225 |
0.1637 |
0.0000 |
|
-0.0582 |
0.0000 |
0.3570 |
| C2 |
-0.8986 |
1.0304 |
0.0000 |
|
1.3622 |
0.0000 |
-0.1171 |
| H3 |
1.2671 |
0.7158 |
0.0000 |
|
-0.1702 |
0.0000 |
1.4453 |
| F4 |
0.3225 |
-0.6448 |
1.0974 |
|
-0.7108 |
1.0974 |
-0.1203 |
| F5 |
0.3225 |
-0.6448 |
-1.0974 |
|
-0.7108 |
-1.0974 |
-0.1203 |
| H6 |
-1.7884 |
0.3980 |
0.0000 |
|
1.3770 |
0.0000 |
-1.2085 |
| H7 |
-0.9134 |
1.6641 |
0.8884 |
|
1.8824 |
0.8884 |
0.2451 |
| H8 |
-0.9134 |
1.6641 |
-0.8884 |
|
1.8824 |
-0.8884 |
0.2451 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
F4 |
F5 |
H6 |
H7 |
H8 |
| C1 |
|
1.4974 |
1.0941 |
1.3631 |
1.3631 |
2.1238 |
2.1372 |
2.1372 |
| C2 |
1.4974 |
| 2.1884 |
2.3456 |
2.3456 |
1.0916 |
1.0913 |
1.0913 |
| H3 |
1.0941 |
2.1884 |
| 1.9869 |
1.9869 |
3.0719 |
2.5383 |
2.5383 |
| F4 |
1.3631 |
2.3456 |
1.9869 |
| 2.1949 |
2.5976 |
2.6272 |
3.2866 |
| F5 |
1.3631 |
2.3456 |
1.9869 |
2.1949 |
| 2.5976 |
3.2866 |
2.6272 |
| H6 |
2.1238 |
1.0916 |
3.0719 |
2.5976 |
2.5976 |
| 1.7770 |
1.7770 |
| H7 |
2.1372 |
1.0913 |
2.5383 |
2.6272 |
3.2866 |
1.7770 |
| 1.7768 |
| H8 |
2.1372 |
1.0913 |
2.5383 |
3.2866 |
2.6272 |
1.7770 |
1.7768 |
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Maximum atom distance is 3.2866Å
between atoms F4 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
F4 |
110.078 |
|
C2 |
C1 |
F5 |
110.078 |
|
F4 |
C1 |
F5 |
107.239 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
109.232 |
|
C1 |
C2 |
H7 |
110.309 |
|
C1 |
C2 |
H8 |
110.309 |
|
C2 |
C1 |
H3 |
114.330 |
|
H3 |
C1 |
F4 |
107.415 |
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H3 |
C1 |
F5 |
107.415 |
|
H6 |
C2 |
H7 |
108.987 |
|
H6 |
C2 |
H8 |
108.987 |
|
H7 |
C2 |
H8 |
108.989 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.