return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for COHBr (Formyl bromide) 1A' CS

1910171554
InChI=1S/CHBrO/c2-1-3/h1H INChIKey=AIFARXRIYKCEEV-UHFFFAOYSA-N

mPW1PW91/aug-cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.3753 -1.2003 0.0000   -1.2220 0.2972 0.0000
O2 -0.4647 -2.0293 0.0000   -1.9951 -0.5945 0.0000
H3 1.4661 -1.3618 0.0000   -1.4534 1.3754 0.0000
Br4 0.0000 0.7085 0.0000   0.7070 0.0456 0.0000
Atom - Atom Distances (Å)
  C1 O2 H3 Br4
C1 1.1802 1.1027 1.9453
O2 1.1802 2.0430 2.7769
H3 1.1027 2.0430 2.5368
Br4 1.9453 2.7769 2.5368
Maximum atom distance is 2.7769Å between atoms O2 and Br4.
picture of Formyl bromide
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O2 C1 Br4 123.498
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O2 C1 H3 126.957 H3 C1 Br4 109.545

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.