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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 CHBrCl2 (Methane, bromodichloro-)
1A' CS
1910171554
InChI=1S/CHBrCl2/c2-1(3)4/h1H INChIKey=FMWLUWPQPKEARP-UHFFFAOYSA-N
SVWN/STO-3G
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.6355 |
-0.1198 |
0.0000 |
|
0.3599 |
-0.5237 |
-0.1198 |
H2 |
-1.6205 |
0.3969 |
0.0000 |
|
0.9179 |
-1.3355 |
0.3969 |
Br3 |
0.7725 |
1.1574 |
0.0000 |
|
-0.4376 |
0.6367 |
1.1574 |
Cl4 |
-0.6355 |
-1.1820 |
1.5035 |
|
1.5990 |
0.3279 |
-1.1820 |
Cl5 |
-0.6355 |
-1.1820 |
-1.5035 |
|
-0.8791 |
-1.3753 |
-1.1820 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
Br3 |
Cl4 |
Cl5 |
C1 |
|
1.1123 |
1.9010 |
1.8409 |
1.8409 |
H2 |
1.1123 |
| 2.5110 |
2.3924 |
2.3924 |
Br3 |
1.9010 |
2.5110 |
| 3.1170 |
3.1170 |
Cl4 |
1.8409 |
2.3924 |
3.1170 |
| 3.0070 |
Cl5 |
1.8409 |
2.3924 |
3.1170 |
3.0070 |
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Maximum atom distance is 3.1170Å
between atoms Br3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br3 |
C1 |
Cl4 |
112.810 |
|
Br3 |
C1 |
Cl5 |
112.810 |
Cl4 |
C1 |
Cl5 |
109.520 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H2 |
C1 |
Br3 |
110.110 |
|
H2 |
C1 |
Cl4 |
105.547 |
H2 |
C1 |
Cl5 |
105.547 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.