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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/CEP-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3314 |
0.1927 |
0.0000 |
|
-0.0386 |
0.0000 |
0.3814 |
| C2 |
-0.9256 |
1.0601 |
0.0000 |
|
1.4016 |
0.0000 |
-0.1271 |
| H3 |
1.2960 |
0.7237 |
0.0000 |
|
-0.1749 |
0.0000 |
1.4740 |
| F4 |
0.3314 |
-0.6694 |
1.1482 |
|
-0.7365 |
1.1482 |
-0.1246 |
| F5 |
0.3314 |
-0.6694 |
-1.1482 |
|
-0.7365 |
-1.1482 |
-0.1246 |
| H6 |
-1.8172 |
0.4138 |
0.0000 |
|
1.4017 |
0.0000 |
-1.2283 |
| H7 |
-0.9396 |
1.6981 |
0.8988 |
|
1.9264 |
0.8988 |
0.2361 |
| H8 |
-0.9396 |
1.6981 |
-0.8988 |
|
1.9264 |
-0.8988 |
0.2361 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
F4 |
F5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5273 |
1.1011 |
1.4359 |
1.4359 |
2.1600 |
2.1656 |
2.1656 |
| C2 |
1.5273 |
| 2.2469 |
2.4269 |
2.4269 |
1.1012 |
1.1024 |
1.1024 |
| H3 |
1.1011 |
2.2469 |
| 2.0468 |
2.0468 |
3.1286 |
2.5991 |
2.5991 |
| F4 |
1.4359 |
2.4269 |
2.0468 |
| 2.2965 |
2.6662 |
2.6988 |
3.3781 |
| F5 |
1.4359 |
2.4269 |
2.0468 |
2.2965 |
| 2.6662 |
3.3781 |
2.6988 |
| H6 |
2.1600 |
1.1012 |
3.1286 |
2.6662 |
2.6662 |
| 1.7965 |
1.7965 |
| H7 |
2.1656 |
1.1024 |
2.5991 |
2.6988 |
3.3781 |
1.7965 |
| 1.7976 |
| H8 |
2.1656 |
1.1024 |
2.5991 |
3.3781 |
2.6988 |
1.7965 |
1.7976 |
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Maximum atom distance is 3.3781Å
between atoms F4 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
F4 |
109.938 |
|
C2 |
C1 |
F5 |
109.938 |
|
F4 |
C1 |
F5 |
106.201 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
109.455 |
|
C1 |
C2 |
H7 |
109.828 |
|
C1 |
C2 |
H8 |
109.828 |
|
C2 |
C1 |
H3 |
116.560 |
|
H3 |
C1 |
F4 |
106.831 |
|
H3 |
C1 |
F5 |
106.831 |
|
H6 |
C2 |
H7 |
109.234 |
|
H6 |
C2 |
H8 |
109.234 |
|
H7 |
C2 |
H8 |
109.245 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.