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Experimental data for CHBr3 (bromoform)

22 02 02 11 45
Other names
Methenyl tribromide; Methane, tribromo-; Bromoforme; Tribromomethane; Tribromometan; bromoform;
INChI INChIKey SMILES IUPAC name
InChI=1S/CHBr3/c2-1(3)4/h1H DIKBFYAXUHHXCS-UHFFFAOYSA-N BrC(Br)Br bromoform
State Conformation
1A1 C3V
Enthalpy of formation (Hfg), Entropy, Integrated heat capacity (0 K to 298.15 K) (HH), Heat Capacity (Cp)
Property Value Uncertainty units Reference Comment
Hfg(298.15K) enthalpy of formation 55.10 4.90 kJ mol-1 2008Shu/Zha:10533-10538
Hfg(0K) enthalpy of formation 81.00 4.90 kJ mol-1 2008Shu/Zha:10533-10538
Entropy (298.15K) entropy 330.67   J K-1 mol-1 Gurvich
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity 16.10   kJ mol-1 2008Shu/Zha:10533-10538
Heat Capacity (298.15K) heat capacity 70.99   J K-1 mol-1 Gurvich
Information can also be found for this species in the NIST Chemistry Webbook
Vibrational levels (cm-1) vibrations
Mode Number Symmetry Frequency Intensity Comment Description
Fundamental(cm-1) Harmonic(cm-1) Reference (km mol-1) unc. Reference
1 A1 3042   webbook       CH stretch
2 A1 541   webbook       CBr3 s-str
3 A1 222   webbook       CBr3 s-deform
4 E 1149   webbook       CH2 bend
5 E 669   webbook       CBr3 d-stretch
6 E 155   webbook       CBr3 d-deform

vibrational zero-point energy: 3875.5 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for CHBr3 (bromoform).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
  0.04162   1952Wil/Cox:1524

Calculated rotational constants for CHBr3 (bromoform).
Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6
Geometric Data
picture of bromoform

Point Group C3v


Internal coordinates
distances (r) in Å, angles (a) in degrees, dihedrals (d) in degrees
Description Value unc. Connectivity Reference Comment
Atom 1 Atom 2 Atom 3 Atom 4
rCBr 1.924 0.005 1 3 1987Kuchitsu(II/15) rg
rCH 1.110 0.050 1 2 1987Kuchitsu(II/15)
aBrCBr 111.7 0.4 3 1 4 1987Kuchitsu(II/15)
aHCBr 107.2 0.4 2 1 3 1987Kuchitsu(II/15)

Cartesians
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 bond lengths
Distances in Å
  C1 H2 Br3 Br4 Br5
C1   1.11001.92401.92401.9240
H2 1.1100   2.48942.48942.4894
Br3 1.92402.4894   3.18343.1834
Br4 1.92402.48943.1834   3.1834
Br5 1.92402.48943.18343.1834  

Calculated geometries for CHBr3 (bromoform). An error occurred on the server when processing the URL. Please contact the system administrator.

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