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All results from a given calculation for H2CS (Thioformaldehyde)

using model chemistry: QCISD(T)=FULL/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-436.985068
Energy at 298.15K-436.986449
HF Energy-436.556445
Nuclear repulsion energy44.665023
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/cc-pVTZ
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 3111 2977        
2 A1 1509 1444        
3 A1 1071 1025        
4 B1 1020 976        
5 B2 3180 3043        
6 B2 1011 967        

Unscaled Zero Point Vibrational Energy (zpe) 5450.7 cm-1
Scaled (by 0.9569) Zero Point Vibrational Energy (zpe) 5215.8 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/cc-pVTZ
ABC
9.87946 0.58635 0.55350

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

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 -1.032
H3 0.000 0.920 -1.602
H4 0.000 -0.920 -1.602

Atom - Atom Distances (Å)
  S1 C2 H3 H4
S11.61872.37502.3750
C21.61871.08281.0828
H32.37501.08281.8402
H42.37501.08281.8402

picture of Thioformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 H3 121.816 S1 C2 H4 121.816
H3 C2 H4 116.369
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability