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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