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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
B3LYP/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3220 |
0.1703 |
0.0000 |
|
0.1868 |
0.2623 |
0.1703 |
| C2 |
-0.9013 |
1.0476 |
0.0000 |
|
-0.5230 |
-0.7341 |
1.0476 |
| H3 |
1.2787 |
0.7115 |
0.0000 |
|
0.7419 |
1.0414 |
0.7115 |
| F4 |
0.3220 |
-0.6561 |
1.1080 |
|
1.0893 |
-0.3807 |
-0.6561 |
| F5 |
0.3220 |
-0.6561 |
-1.1080 |
|
-0.7156 |
0.9052 |
-0.6561 |
| H6 |
-1.8032 |
0.4229 |
0.0000 |
|
-1.0463 |
-1.4686 |
0.4229 |
| H7 |
-0.8978 |
1.6844 |
0.8938 |
|
0.2070 |
-1.2499 |
1.6844 |
| H8 |
-0.8978 |
1.6844 |
-0.8938 |
|
-1.2489 |
-0.2126 |
1.6844 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
F4 |
F5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5055 |
1.0991 |
1.3823 |
1.3823 |
2.1402 |
2.1400 |
2.1400 |
| C2 |
1.5055 |
| 2.2058 |
2.3722 |
2.3722 |
1.0972 |
1.0974 |
1.0974 |
| H3 |
1.0991 |
2.2058 |
| 2.0033 |
2.0033 |
3.0954 |
2.5461 |
2.5461 |
| F4 |
1.3823 |
2.3722 |
2.0033 |
| 2.2161 |
2.6284 |
2.6480 |
3.3126 |
| F5 |
1.3823 |
2.3722 |
2.0033 |
2.2161 |
| 2.6284 |
3.3126 |
2.6480 |
| H6 |
2.1402 |
1.0972 |
3.0954 |
2.6284 |
2.6284 |
| 1.7916 |
1.7916 |
| H7 |
2.1400 |
1.0974 |
2.5461 |
2.6480 |
3.3126 |
1.7916 |
| 1.7876 |
| H8 |
2.1400 |
1.0974 |
2.5461 |
3.3126 |
2.6480 |
1.7916 |
1.7876 |
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Maximum atom distance is 3.3126Å
between atoms F4 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
F4 |
110.391 |
|
C2 |
C1 |
F5 |
110.391 |
|
F4 |
C1 |
F5 |
106.568 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
109.639 |
|
C1 |
C2 |
H7 |
109.606 |
|
C1 |
C2 |
H8 |
109.606 |
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C2 |
C1 |
H3 |
114.852 |
|
H3 |
C1 |
F4 |
107.121 |
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H3 |
C1 |
F5 |
107.121 |
|
H6 |
C2 |
H7 |
109.453 |
|
H6 |
C2 |
H8 |
109.453 |
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H7 |
C2 |
H8 |
109.068 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.