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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 CH2FCH2Cl (Ethane, 1-chloro-2-fluoro-)
1A' CS
1910171554
InChI=1S/C2H4ClF/c3-1-2-4/h1-2H2 INChIKey=VEZJSKSPVQQGIS-UHFFFAOYSA-N
MP2/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6048 |
0.0000 |
|
0.0183 |
-0.6045 |
0.0000 |
| C2 |
0.9837 |
-0.5461 |
0.0000 |
|
-0.9998 |
0.5161 |
0.0000 |
| Cl3 |
-1.6651 |
-0.0291 |
0.0000 |
|
1.6634 |
0.0795 |
0.0000 |
| F4 |
2.2670 |
0.0036 |
0.0000 |
|
-2.2658 |
-0.0723 |
0.0000 |
| H5 |
0.1347 |
1.2205 |
0.8892 |
|
-0.0977 |
-1.2240 |
0.8892 |
| H6 |
0.1347 |
1.2205 |
-0.8892 |
|
-0.0977 |
-1.2240 |
-0.8892 |
| H7 |
0.8659 |
-1.1657 |
0.8925 |
|
-0.9008 |
1.1390 |
0.8925 |
| H8 |
0.8659 |
-1.1657 |
-0.8925 |
|
-0.9008 |
1.1390 |
-0.8925 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
F4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5140 |
1.7816 |
2.3453 |
1.0899 |
1.0899 |
2.1636 |
2.1636 |
| C2 |
1.5140 |
| 2.6988 |
1.3960 |
2.1523 |
2.1523 |
1.0929 |
1.0929 |
| Cl3 |
1.7816 |
2.6988 |
| 3.9322 |
2.3646 |
2.3646 |
2.9145 |
2.9145 |
| F4 |
2.3453 |
1.3960 |
3.9322 |
| 2.6111 |
2.6111 |
2.0314 |
2.0314 |
| H5 |
1.0899 |
2.1523 |
2.3646 |
2.6111 |
| 1.7784 |
2.4958 |
3.0665 |
| H6 |
1.0899 |
2.1523 |
2.3646 |
2.6111 |
1.7784 |
| 3.0665 |
2.4958 |
| H7 |
2.1636 |
1.0929 |
2.9145 |
2.0314 |
2.4958 |
3.0665 |
| 1.7850 |
| H8 |
2.1636 |
1.0929 |
2.9145 |
2.0314 |
3.0665 |
2.4958 |
1.7850 |
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Maximum atom distance is 3.9322Å
between atoms Cl3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F4 |
107.331 |
|
C2 |
C1 |
Cl3 |
109.679 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
111.159 |
|
C1 |
C2 |
H8 |
111.159 |
|
C2 |
C1 |
H5 |
110.434 |
|
C2 |
C1 |
H6 |
110.434 |
|
Cl3 |
C1 |
H5 |
108.450 |
|
Cl3 |
C1 |
H6 |
108.450 |
|
F4 |
C2 |
H7 |
108.803 |
|
F4 |
C2 |
H8 |
108.803 |
|
H5 |
C1 |
H6 |
109.343 |
|
H7 |
C2 |
H8 |
109.506 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.