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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/SDD
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3251 |
0.1838 |
0.0000 |
|
0.1895 |
0.2641 |
0.1838 |
| C2 |
-0.9072 |
1.0474 |
0.0000 |
|
-0.5288 |
-0.7371 |
1.0474 |
| H3 |
1.2628 |
0.7096 |
0.0000 |
|
0.7361 |
1.0261 |
0.7096 |
| F4 |
0.3251 |
-0.6594 |
1.1180 |
|
1.0979 |
-0.3876 |
-0.6594 |
| F5 |
0.3251 |
-0.6594 |
-1.1180 |
|
-0.7190 |
0.9158 |
-0.6594 |
| H6 |
-1.7902 |
0.4247 |
0.0000 |
|
-1.0435 |
-1.4546 |
0.4247 |
| H7 |
-0.9155 |
1.6734 |
0.8814 |
|
0.1825 |
-1.2577 |
1.6734 |
| H8 |
-0.9155 |
1.6734 |
-0.8814 |
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-1.2499 |
-0.2301 |
1.6734 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
F4 |
F5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5047 |
1.0751 |
1.4003 |
1.4003 |
2.1290 |
2.1295 |
2.1295 |
| C2 |
1.5047 |
| 2.1961 |
2.3836 |
2.3836 |
1.0805 |
1.0811 |
1.0811 |
| H3 |
1.0751 |
2.1961 |
| 2.0009 |
2.0009 |
3.0663 |
2.5399 |
2.5399 |
| F4 |
1.4003 |
2.3836 |
2.0009 |
| 2.2361 |
2.6267 |
2.6527 |
3.3134 |
| F5 |
1.4003 |
2.3836 |
2.0009 |
2.2361 |
| 2.6267 |
3.3134 |
2.6527 |
| H6 |
2.1290 |
1.0805 |
3.0663 |
2.6267 |
2.6267 |
| 1.7610 |
1.7610 |
| H7 |
2.1295 |
1.0811 |
2.5399 |
2.6527 |
3.3134 |
1.7610 |
| 1.7628 |
| H8 |
2.1295 |
1.0811 |
2.5399 |
3.3134 |
2.6527 |
1.7610 |
1.7628 |
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Maximum atom distance is 3.3134Å
between atoms F4 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
F4 |
110.217 |
|
C2 |
C1 |
F5 |
110.217 |
|
F4 |
C1 |
F5 |
105.957 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
109.786 |
|
C1 |
C2 |
H7 |
109.795 |
|
C1 |
C2 |
H8 |
109.795 |
|
C2 |
C1 |
H3 |
115.696 |
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H3 |
C1 |
F4 |
107.126 |
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H3 |
C1 |
F5 |
107.126 |
|
H6 |
C2 |
H7 |
109.106 |
|
H6 |
C2 |
H8 |
109.106 |
|
H7 |
C2 |
H8 |
109.233 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.