National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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II.A.3. (XII.A.1.)

Listing of experimental geometry data for CHBr3 (bromoform)

Rotational Constants (cm-1)


See section I.F.4 to change rotational constant units
A B C
  0.04162  
Rotational Constants from 1952Wil/Cox:1524
Calculated rotational constants for CHBr3 (bromoform).

Point Group C3v

Internal coordinates

(distances (r) in Å) (angles (a) in degrees) (dihedrals (d) in degrees)
Description Value Connectivity Reference Comment
Atom 1 Atom 2 Atom 3 Atom 4
rCBr 1.924 1 3 1987Kuchitsu(II/15) rg
rCH 1.110 1 2 1987Kuchitsu(II/15)
aBrCBr 111.7 3 1 4 1987Kuchitsu(II/15)
aHCBr 107.2 2 1 3 1987Kuchitsu(II/15)
picture of bromoform

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-C 1
C-Br 3

Atom x (Å) y (Å) z (Å)
C1 0.0000 0.0000 0.5235
H2 0.0000 0.0000 1.6335
Br3 0.0000 1.8380 -0.0455
Br4 1.5917 -0.9190 -0.0455
Br5 -1.5917 -0.9190 -0.0455

Atom - Atom Distances (Å)

  C1 H2 Br3 Br4 Br5
C11.11001.92401.92401.9240
H21.11002.48942.48942.4894
Br31.92402.48943.18343.1834
Br41.92402.48943.18343.1834
Br51.92402.48943.18343.1834

Calculated geometries for CHBr3 (bromoform).
References
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squib reference DOI
1987Kuchitsu(II/15) Kuchitsu (ed.), Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 15: Structure Data of Free Polyatomic Molecules. Springer-Verlag, Berlin, 1987.  

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