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Entropy and Integrated heat capacity at a given temperature - details

H2CS Thioformaldehyde
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 PBEPBE/3-21G
The vibrational frequencies were scaled by 0.9909.
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   46.087 amu
IaIbIc   1721.5 amu3 A6 7.882328E-117 gm3cm6
Point Group   C2v  
symmetry number   2  
vib.   3028 cm-1
vib.   1489 cm-1
vib.   996 cm-1
vib.   995 cm-1
vib.   3125 cm-1
vib.   997 cm-1
elec. 1 0 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