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Entropy and Integrated heat capacity at a given temperature - details

BH Boron monohydride
1903281451
Warning! Treatment of rotations classically (as done in the following calculations) may lead to some error.

Vibrational frequencies and rotational constant(s) from calculation at B3PW91/cc-pVTZ
The vibrational frequencies were scaled by 0.9616.
See to change the scale factors used here.
See III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Warning! Treatment of rotations classically (as done here) may lead to some error.

Recalculate using this temperature
  Entropy Integrated Heat Capacity Heat Capacity
Contribution J K-1 mol-1 kJ mol-1 J K-1 mol-1
Translation
Rotational
Vibrational
Electronic
Total

Details

Property Degeneracy Value Units Value Units
Mass   11.818 amu
Ib   1.419808 amu A2 2.357647E-40 gm cm2
Point Group   C∞v  
symmetry number   1  
vib.   2324 cm-1
elec. 1 0 cm-1
elec. 6 5000 cm-1
elec. 2 23135.8 cm-1
The equations used to derive the components of the entropy, integrated heat capacity, and the heat capacity can be found in the section on "Essential Statistical Thermodynamics" Resources; Thermochemistry; Thermochemistry