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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
B2PLYP=FULLultrafine/STO-3G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.5360 |
0.5065 |
0.4124 |
|
-0.5322 |
0.5055 |
0.4185 |
| Br2 |
-1.2294 |
-0.2031 |
-0.0296 |
|
1.2273 |
-0.2154 |
-0.0285 |
| Cl3 |
1.8963 |
-0.7026 |
-0.0656 |
|
-1.9032 |
-0.6817 |
-0.0833 |
| F4 |
0.7728 |
1.7122 |
-0.2055 |
|
-0.7542 |
1.7232 |
-0.1811 |
| H5 |
0.6206 |
0.6023 |
1.5258 |
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-0.6199 |
0.5846 |
1.5330 |
Atom - Atom Distances (Å)
| |
C1 |
Br2 |
Cl3 |
F4 |
H5 |
| C1 |
| 1.9533 |
1.8817 |
1.3753 |
1.1207 |
| Br2 |
1.9533 |
| 3.1656 |
2.7763 |
2.5477 |
| Cl3 |
1.8817 |
3.1656 |
| 2.6670 |
2.4213 |
| F4 |
1.3753 |
2.7763 |
2.6670 |
| 2.0622 |
| H5 |
1.1207 |
2.5477 |
2.4213 |
2.0622 |
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Maximum atom distance is 3.1656Å
between atoms Br2 and Cl3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Br2 |
C1 |
Cl3 |
111.250 |
|
Br2 |
C1 |
F4 |
111.864 |
|
Cl3 |
C1 |
F4 |
108.948 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Br2 |
C1 |
H5 |
108.910 |
|
Cl3 |
C1 |
H5 |
104.638 |
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F4 |
C1 |
H5 |
111.004 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.