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All results from a given calculation for H2CS (Thioformaldehyde)

using model chemistry: QCISD(T)=FULL/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD(T)=FULL/Def2TZVPP
 hartrees
Energy at 0K-437.109766
Energy at 298.15K 
HF Energy-436.552477
Nuclear repulsion energy44.723447
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 QCISD(T)=FULL/Def2TZVPP
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 3087 3087        
2 A1 1511 1511        
3 A1 1072 1072        
4 B1 1013 1013        
5 B2 3174 3174        
6 B2 1009 1009        

Unscaled Zero Point Vibrational Energy (zpe) 5432.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5432.4 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 QCISD(T)=FULL/Def2TZVPP
ABC
9.86728 0.58835 0.55525

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/Def2TZVPP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.586
C2 0.000 0.000 -1.029
H3 0.000 0.921 -1.603
H4 0.000 -0.921 -1.603

Atom - Atom Distances (Å)
  S1 C2 H3 H4
S11.61512.37492.3749
C21.61511.08501.0850
H32.37491.08501.8413
H42.37491.08501.8413

picture of Thioformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 H3 121.949 S1 C2 H4 121.949
H3 C2 H4 116.103
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability