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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
MP2=FULL/aug-cc-pVTZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.3210 |
0.1685 |
0.0000 |
|
-0.0528 |
0.0000 |
0.3587 |
C2 |
-0.8970 |
1.0283 |
0.0000 |
|
1.3593 |
0.0000 |
-0.1198 |
H3 |
1.2586 |
0.7173 |
0.0000 |
|
-0.1611 |
0.0000 |
1.4397 |
F4 |
0.3210 |
-0.6446 |
1.0953 |
|
-0.7100 |
1.0953 |
-0.1200 |
F5 |
0.3210 |
-0.6446 |
-1.0953 |
|
-0.7100 |
-1.0953 |
-0.1200 |
H6 |
-1.7778 |
0.3940 |
0.0000 |
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1.3651 |
0.0000 |
-1.2051 |
H7 |
-0.9013 |
1.6556 |
0.8853 |
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1.8689 |
0.8853 |
0.2460 |
H8 |
-0.9013 |
1.6556 |
-0.8853 |
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1.8689 |
-0.8853 |
0.2460 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
H3 |
F4 |
F5 |
H6 |
H7 |
H8 |
C1 |
|
1.4909 |
1.0864 |
1.3641 |
1.3641 |
2.1109 |
2.1188 |
2.1188 |
C2 |
1.4909 |
| 2.1779 |
2.3413 |
2.3413 |
1.0854 |
1.0851 |
1.0851 |
H3 |
1.0864 |
2.1779 |
| 1.9833 |
1.9833 |
3.0536 |
2.5158 |
2.5158 |
F4 |
1.3641 |
2.3413 |
1.9833 |
| 2.1906 |
2.5853 |
2.6133 |
3.2723 |
F5 |
1.3641 |
2.3413 |
1.9833 |
2.1906 |
| 2.5853 |
3.2723 |
2.6133 |
H6 |
2.1109 |
1.0854 |
3.0536 |
2.5853 |
2.5853 |
| 1.7730 |
1.7730 |
H7 |
2.1188 |
1.0851 |
2.5158 |
2.6133 |
3.2723 |
1.7730 |
| 1.7707 |
H8 |
2.1188 |
1.0851 |
2.5158 |
3.2723 |
2.6133 |
1.7730 |
1.7707 |
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Maximum atom distance is 3.2723Å
between atoms F4 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
F4 |
110.105 |
|
C2 |
C1 |
F5 |
110.105 |
F4 |
C1 |
F5 |
106.824 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H6 |
109.025 |
|
C1 |
C2 |
H7 |
109.673 |
C1 |
C2 |
H8 |
109.673 |
|
C2 |
C1 |
H3 |
114.439 |
H3 |
C1 |
F4 |
107.525 |
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H3 |
C1 |
F5 |
107.525 |
H6 |
C2 |
H7 |
109.548 |
|
H6 |
C2 |
H8 |
109.548 |
H7 |
C2 |
H8 |
109.360 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.