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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
B3PW91/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3226 |
0.1632 |
0.0000 |
|
0.1884 |
0.2618 |
0.1632 |
| C2 |
-0.8998 |
1.0367 |
0.0000 |
|
-0.5256 |
-0.7303 |
1.0367 |
| H3 |
1.2734 |
0.7240 |
0.0000 |
|
0.7439 |
1.0336 |
0.7240 |
| F4 |
0.3226 |
-0.6487 |
1.1006 |
|
1.0817 |
-0.3811 |
-0.6487 |
| F5 |
0.3226 |
-0.6487 |
-1.1006 |
|
-0.7049 |
0.9047 |
-0.6487 |
| H6 |
-1.7992 |
0.4041 |
0.0000 |
|
-1.0510 |
-1.4604 |
0.4041 |
| H7 |
-0.9085 |
1.6748 |
0.8949 |
|
0.1956 |
-1.2601 |
1.6748 |
| H8 |
-0.9085 |
1.6748 |
-0.8949 |
|
-1.2570 |
-0.2147 |
1.6748 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
F4 |
F5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5024 |
1.1039 |
1.3676 |
1.3676 |
2.1354 |
2.1451 |
2.1451 |
| C2 |
1.5024 |
| 2.1956 |
2.3550 |
2.3550 |
1.0997 |
1.0991 |
1.0991 |
| H3 |
1.1039 |
2.1956 |
| 1.9999 |
1.9999 |
3.0893 |
2.5428 |
2.5428 |
| F4 |
1.3676 |
2.3550 |
1.9999 |
| 2.2011 |
2.6118 |
2.6376 |
3.3009 |
| F5 |
1.3676 |
2.3550 |
1.9999 |
2.2011 |
| 2.6118 |
3.3009 |
2.6376 |
| H6 |
2.1354 |
1.0997 |
3.0893 |
2.6118 |
2.6118 |
| 1.7913 |
1.7913 |
| H7 |
2.1451 |
1.0991 |
2.5428 |
2.6376 |
3.3009 |
1.7913 |
| 1.7897 |
| H8 |
2.1451 |
1.0991 |
2.5428 |
3.3009 |
2.6376 |
1.7913 |
1.7897 |
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Maximum atom distance is 3.3009Å
between atoms F4 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
F4 |
110.193 |
|
C2 |
C1 |
F5 |
110.193 |
|
F4 |
C1 |
F5 |
107.169 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
109.326 |
|
C1 |
C2 |
H7 |
110.125 |
|
C1 |
C2 |
H8 |
110.125 |
|
C2 |
C1 |
H3 |
113.915 |
|
H3 |
C1 |
F4 |
107.553 |
|
H3 |
C1 |
F5 |
107.553 |
|
H6 |
C2 |
H7 |
109.114 |
|
H6 |
C2 |
H8 |
109.114 |
|
H7 |
C2 |
H8 |
109.015 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.