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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
M06-2X/cc-pVTZ
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.5703 |
0.4603 |
0.4125 |
|
-0.5674 |
0.4588 |
0.4182 |
Br2 |
-1.1994 |
-0.1844 |
-0.0282 |
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1.1976 |
-0.1956 |
-0.0270 |
Cl3 |
1.8204 |
-0.6819 |
-0.0674 |
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-1.8266 |
-0.6630 |
-0.0854 |
F4 |
0.7774 |
1.6326 |
-0.2032 |
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-0.7608 |
1.6432 |
-0.1785 |
H5 |
0.6128 |
0.5935 |
1.4863 |
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-0.6126 |
0.5744 |
1.4939 |
Atom - Atom Distances (Å)
|
C1 |
Br2 |
Cl3 |
F4 |
H5 |
C1 |
| 1.9344 |
1.7600 |
1.3402 |
1.0829 |
Br2 |
1.9344 |
| 3.0607 |
2.6906 |
2.4866 |
Cl3 |
1.7600 |
3.0607 |
| 2.5423 |
2.3450 |
F4 |
1.3402 |
2.6906 |
2.5423 |
| 1.9902 |
H5 |
1.0829 |
2.4866 |
2.3450 |
1.9902 |
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Maximum atom distance is 3.0607Å
between atoms Br2 and Cl3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br2 |
C1 |
Cl3 |
111.797 |
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Br2 |
C1 |
F4 |
109.159 |
Cl3 |
C1 |
F4 |
109.433 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
Br2 |
C1 |
H5 |
107.626 |
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Cl3 |
C1 |
H5 |
108.809 |
F4 |
C1 |
H5 |
109.993 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.