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All results from a given calculation for H2CS (Thioformaldehyde)

using model chemistry: MP2/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/6-31G**
 hartrees
Energy at 0K-436.770964
Energy at 298.15K-436.772360
HF Energy-436.509550
Nuclear repulsion energy44.697220
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP2/6-31G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3175 2973 24.31      
2 A1 1568 1469 6.84      
3 A1 1114 1043 1.73      
4 B1 1048 982 49.68      
5 B2 3274 3066 9.57      
6 B2 1057 990 5.29      

Unscaled Zero Point Vibrational Energy (zpe) 5617.9 cm-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 5261.2 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP2/6-31G**
ABC
9.87060 0.58758 0.55457

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.587
C2 0.000 0.000 -1.029
H3 0.000 0.920 -1.605
H4 0.000 -0.920 -1.605

Atom - Atom Distances (Å)
  S1 C2 H3 H4
S11.61582.37752.3775
C21.61581.08601.0860
H32.37751.08601.8410
H42.37751.08601.8410

picture of Thioformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 H3 122.048 S1 C2 H4 122.048
H3 C2 H4 115.905
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability