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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
PBE1PBE/cc-pVDZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.3224 |
0.1631 |
0.0000 |
|
0.1889 |
0.2613 |
0.1631 |
C2 |
-0.8991 |
1.0323 |
0.0000 |
|
-0.5267 |
-0.7287 |
1.0323 |
H3 |
1.2718 |
0.7260 |
0.0000 |
|
0.7450 |
1.0307 |
0.7260 |
F4 |
0.3224 |
-0.6463 |
1.0967 |
|
1.0777 |
-0.3811 |
-0.6463 |
F5 |
0.3224 |
-0.6463 |
-1.0967 |
|
-0.7000 |
0.9037 |
-0.6463 |
H6 |
-1.7953 |
0.3954 |
0.0000 |
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-1.0516 |
-1.4550 |
0.3954 |
H7 |
-0.9099 |
1.6695 |
0.8948 |
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0.1923 |
-1.2616 |
1.6695 |
H8 |
-0.9099 |
1.6695 |
-0.8948 |
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-1.2582 |
-0.2133 |
1.6695 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
H3 |
F4 |
F5 |
H6 |
H7 |
H8 |
C1 |
|
1.4992 |
1.1037 |
1.3630 |
1.3630 |
2.1304 |
2.1421 |
2.1421 |
C2 |
1.4992 |
| 2.1924 |
2.3478 |
2.3478 |
1.0994 |
1.0986 |
1.0986 |
H3 |
1.1037 |
2.1924 |
| 1.9968 |
1.9968 |
3.0848 |
2.5398 |
2.5398 |
F4 |
1.3630 |
2.3478 |
1.9968 |
| 2.1934 |
2.6024 |
2.6310 |
3.2936 |
F5 |
1.3630 |
2.3478 |
1.9968 |
2.1934 |
| 2.6024 |
3.2936 |
2.6310 |
H6 |
2.1304 |
1.0994 |
3.0848 |
2.6024 |
2.6024 |
| 1.7911 |
1.7911 |
H7 |
2.1421 |
1.0986 |
2.5398 |
2.6310 |
3.2936 |
1.7911 |
| 1.7897 |
H8 |
2.1421 |
1.0986 |
2.5398 |
3.2936 |
2.6310 |
1.7911 |
1.7897 |
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Maximum atom distance is 3.2936Å
between atoms F4 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
F4 |
110.136 |
|
C2 |
C1 |
F5 |
110.136 |
F4 |
C1 |
F5 |
107.147 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H6 |
109.167 |
|
C1 |
C2 |
H7 |
110.137 |
C1 |
C2 |
H8 |
110.137 |
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C2 |
C1 |
H3 |
113.899 |
H3 |
C1 |
F4 |
107.630 |
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H3 |
C1 |
F5 |
107.630 |
H6 |
C2 |
H7 |
109.148 |
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H6 |
C2 |
H8 |
109.148 |
H7 |
C2 |
H8 |
109.083 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.