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All results from a given calculation for H2CS (Thioformaldehyde)

using model chemistry: MP3=FULL/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 MP3=FULL/6-31G**
 hartrees
Energy at 0K-436.805704
Energy at 298.15K-436.807105
HF Energy-436.509788
Nuclear repulsion energy44.867406
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 MP3=FULL/6-31G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 3207 3207 20.98      
2 A1 1584 1584 5.66      
3 A1 1140 1140 2.94      
4 B1 1052 1052 50.84      
5 B2 3302 3302 9.32      
6 B2 1059 1059 4.20      

Unscaled Zero Point Vibrational Energy (zpe) 5671.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5671.7 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 MP3=FULL/6-31G**
ABC
9.95487 0.59203 0.55880

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.584
C2 0.000 0.000 -1.025
H3 0.000 0.917 -1.601
H4 0.000 -0.917 -1.601

Atom - Atom Distances (Å)
  S1 C2 H3 H4
S11.60942.36942.3694
C21.60941.08231.0823
H32.36941.08231.8332
H42.36941.08231.8332

picture of Thioformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 H3 122.126 S1 C2 H4 122.126
H3 C2 H4 115.748
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability