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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
QCISD(T)=FULL/6-311+G(3df,2p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3232 |
0.1649 |
0.0000 |
|
-0.0581 |
0.0000 |
0.3581 |
| C2 |
-0.9026 |
1.0309 |
0.0000 |
|
1.3651 |
0.0000 |
-0.1186 |
| H3 |
1.2640 |
0.7179 |
0.0000 |
|
-0.1682 |
0.0000 |
1.4439 |
| F4 |
0.3232 |
-0.6451 |
1.0941 |
|
-0.7114 |
1.0941 |
-0.1207 |
| F5 |
0.3232 |
-0.6451 |
-1.0941 |
|
-0.7114 |
-1.0941 |
-0.1207 |
| H6 |
-1.7880 |
0.3964 |
0.0000 |
|
1.3767 |
0.0000 |
-1.2077 |
| H7 |
-0.9084 |
1.6613 |
0.8879 |
|
1.8769 |
0.8879 |
0.2494 |
| H8 |
-0.9084 |
1.6613 |
-0.8879 |
|
1.8769 |
-0.8879 |
0.2494 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
F4 |
F5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5009 |
1.0914 |
1.3613 |
1.3613 |
2.1238 |
2.1318 |
2.1318 |
| C2 |
1.5009 |
| 2.1891 |
2.3471 |
2.3471 |
1.0892 |
1.0889 |
1.0889 |
| H3 |
1.0914 |
2.1891 |
| 1.9850 |
1.9850 |
3.0689 |
2.5294 |
2.5294 |
| F4 |
1.3613 |
2.3471 |
1.9850 |
| 2.1883 |
2.5959 |
2.6227 |
3.2809 |
| F5 |
1.3613 |
2.3471 |
1.9850 |
2.1883 |
| 2.5959 |
3.2809 |
2.6227 |
| H6 |
2.1238 |
1.0892 |
3.0689 |
2.5959 |
2.5959 |
| 1.7781 |
1.7781 |
| H7 |
2.1318 |
1.0889 |
2.5294 |
2.6227 |
3.2809 |
1.7781 |
| 1.7758 |
| H8 |
2.1318 |
1.0889 |
2.5294 |
3.2809 |
2.6227 |
1.7781 |
1.7758 |
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Maximum atom distance is 3.2809Å
between atoms F4 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
F4 |
110.079 |
|
C2 |
C1 |
F5 |
110.079 |
|
F4 |
C1 |
F5 |
106.977 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
109.131 |
|
C1 |
C2 |
H7 |
109.779 |
|
C1 |
C2 |
H8 |
109.779 |
|
C2 |
C1 |
H3 |
114.310 |
|
H3 |
C1 |
F4 |
107.548 |
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H3 |
C1 |
F5 |
107.548 |
|
H6 |
C2 |
H7 |
109.443 |
|
H6 |
C2 |
H8 |
109.443 |
|
H7 |
C2 |
H8 |
109.252 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.