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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 CHFClBr (fluorochlorobromomethane)
1A C1
1910171554
InChI=1S/CHBrClF/c2-1(3)4/h1H/t1-/m0/s1 INChIKey=YNKZSBSRKWVMEZ-SFOWXEAESA-N
CID/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.5741 |
0.4536 |
0.4148 |
|
-0.5713 |
0.4521 |
0.4202 |
| Br2 |
-1.1996 |
-0.1834 |
-0.0283 |
|
1.1979 |
-0.1945 |
-0.0270 |
| Cl3 |
1.8189 |
-0.6810 |
-0.0681 |
|
-1.8251 |
-0.6622 |
-0.0861 |
| F4 |
0.7785 |
1.6317 |
-0.2028 |
|
-0.7621 |
1.6422 |
-0.1783 |
| H5 |
0.6130 |
0.5913 |
1.4859 |
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-0.6129 |
0.5724 |
1.4934 |
Atom - Atom Distances (Å)
| |
C1 |
Br2 |
Cl3 |
F4 |
H5 |
| C1 |
| 1.9360 |
1.7522 |
1.3458 |
1.0806 |
| Br2 |
1.9360 |
| 3.0595 |
2.6903 |
2.4857 |
| Cl3 |
1.7522 |
3.0595 |
| 2.5395 |
2.3427 |
| F4 |
1.3458 |
2.6903 |
2.5395 |
| 1.9903 |
| H5 |
1.0806 |
2.4857 |
2.3427 |
1.9903 |
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Maximum atom distance is 3.0595Å
between atoms Br2 and Cl3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Br2 |
C1 |
Cl3 |
112.008 |
|
Br2 |
C1 |
F4 |
108.793 |
|
Cl3 |
C1 |
F4 |
109.419 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Br2 |
C1 |
H5 |
107.562 |
|
Cl3 |
C1 |
H5 |
109.280 |
|
F4 |
C1 |
H5 |
109.745 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.