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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