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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/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3307 |
0.1748 |
0.0000 |
|
-0.0583 |
0.0000 |
0.3695 |
| C2 |
-0.9180 |
1.0225 |
0.0000 |
|
1.3687 |
0.0000 |
-0.1217 |
| H3 |
1.2482 |
0.7697 |
0.0000 |
|
-0.1322 |
0.0000 |
1.4605 |
| F4 |
0.3307 |
-0.6456 |
1.1330 |
|
-0.7150 |
1.1330 |
-0.1223 |
| F5 |
0.3307 |
-0.6456 |
-1.1330 |
|
-0.7150 |
-1.1330 |
-0.1223 |
| H6 |
-1.7898 |
0.3637 |
0.0000 |
|
1.3640 |
0.0000 |
-1.2145 |
| H7 |
-0.9441 |
1.6516 |
0.8919 |
|
1.8879 |
0.8919 |
0.2344 |
| H8 |
-0.9441 |
1.6516 |
-0.8919 |
|
1.8879 |
-0.8919 |
0.2344 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
F4 |
F5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5092 |
1.0934 |
1.3989 |
1.3989 |
2.1289 |
2.1452 |
2.1452 |
| C2 |
1.5092 |
| 2.1808 |
2.3718 |
2.3718 |
1.0928 |
1.0918 |
1.0918 |
| H3 |
1.0934 |
2.1808 |
| 2.0319 |
2.0319 |
3.0650 |
2.5258 |
2.5258 |
| F4 |
1.3989 |
2.3718 |
2.0319 |
| 2.2660 |
2.6075 |
2.6383 |
3.3170 |
| F5 |
1.3989 |
2.3718 |
2.0319 |
2.2660 |
| 2.6075 |
3.3170 |
2.6383 |
| H6 |
2.1289 |
1.0928 |
3.0650 |
2.6075 |
2.6075 |
| 1.7803 |
1.7803 |
| H7 |
2.1452 |
1.0918 |
2.5258 |
2.6383 |
3.3170 |
1.7803 |
| 1.7839 |
| H8 |
2.1452 |
1.0918 |
2.5258 |
3.3170 |
2.6383 |
1.7803 |
1.7839 |
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Maximum atom distance is 3.3170Å
between atoms F4 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
F4 |
109.234 |
|
C2 |
C1 |
F5 |
109.234 |
|
F4 |
C1 |
F5 |
108.182 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
108.750 |
|
C1 |
C2 |
H7 |
110.088 |
|
C1 |
C2 |
H8 |
110.088 |
|
C2 |
C1 |
H3 |
112.868 |
|
H3 |
C1 |
F4 |
108.608 |
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H3 |
C1 |
F5 |
108.608 |
|
H6 |
C2 |
H7 |
109.164 |
|
H6 |
C2 |
H8 |
109.164 |
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H7 |
C2 |
H8 |
109.563 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.