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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 CH2Br2 (dibromomethane)
1A1 C2V
1910171554
InChI=1S/CH2Br2/c2-1-3/h1H2 INChIKey=FJBFPHVGVWTDIP-UHFFFAOYSA-N
PBEPBEultrafine/6-311G*
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.0000 |
0.9306 |
|
0.9306 |
0.0000 |
0.0000 |
H2 |
-0.9054 |
0.0000 |
1.5411 |
|
1.5411 |
-0.9054 |
0.0000 |
H3 |
0.9054 |
0.0000 |
1.5411 |
|
1.5411 |
0.9054 |
0.0000 |
Br4 |
0.0000 |
1.6418 |
-0.1238 |
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-0.1238 |
0.0000 |
1.6418 |
Br5 |
0.0000 |
-1.6418 |
-0.1238 |
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-0.1238 |
0.0000 |
-1.6418 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
H3 |
Br4 |
Br5 |
C1 |
|
1.0920 |
1.0920 |
1.9512 |
1.9512 |
H2 |
1.0920 |
| 1.8108 |
2.5074 |
2.5074 |
H3 |
1.0920 |
1.8108 |
| 2.5074 |
2.5074 |
Br4 |
1.9512 |
2.5074 |
2.5074 |
| 3.2836 |
Br5 |
1.9512 |
2.5074 |
2.5074 |
3.2836 |
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Maximum atom distance is 3.2836Å
between atoms Br4 and Br5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br4 |
C1 |
Br5 |
114.584 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H2 |
C1 |
H3 |
112.015 |
|
H2 |
C1 |
Br4 |
107.584 |
H2 |
C1 |
Br5 |
107.584 |
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H3 |
C1 |
Br4 |
107.584 |
H3 |
C1 |
Br5 |
107.584 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.