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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
B1B95/cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.5715 |
0.4634 |
0.4095 |
|
-0.5686 |
0.4620 |
0.4151 |
| Br2 |
-1.2020 |
-0.1855 |
-0.0282 |
|
1.2003 |
-0.1967 |
-0.0269 |
| Cl3 |
1.8259 |
-0.6827 |
-0.0672 |
|
-1.8321 |
-0.6637 |
-0.0851 |
| F4 |
0.7767 |
1.6363 |
-0.2026 |
|
-0.7601 |
1.6469 |
-0.1781 |
| H5 |
0.6113 |
0.5901 |
1.4944 |
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-0.6112 |
0.5711 |
1.5018 |
Atom - Atom Distances (Å)
| |
C1 |
Br2 |
Cl3 |
F4 |
H5 |
| C1 |
| 1.9385 |
1.7647 |
1.3389 |
1.0930 |
| Br2 |
1.9385 |
| 3.0687 |
2.6953 |
2.4915 |
| Cl3 |
1.7647 |
3.0687 |
| 2.5489 |
2.3524 |
| F4 |
1.3389 |
2.6953 |
2.5489 |
| 2.0004 |
| H5 |
1.0930 |
2.4915 |
2.3524 |
2.0004 |
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Maximum atom distance is 3.0687Å
between atoms Br2 and Cl3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Br2 |
C1 |
Cl3 |
111.836 |
|
Br2 |
C1 |
F4 |
109.281 |
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Cl3 |
C1 |
F4 |
109.667 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Br2 |
C1 |
H5 |
107.229 |
|
Cl3 |
C1 |
H5 |
108.516 |
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F4 |
C1 |
H5 |
110.280 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.