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All results from a given calculation for H2CS (Thioformaldehyde)

using model chemistry: QCISD(T)=FULL/daug-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/daug-cc-pVTZ
 hartrees
Energy at 0K-437.000170
Energy at 298.15K 
HF Energy-436.557654
Nuclear repulsion energy44.661551
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/daug-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 3125 3125        
2 A1 1507 1507        
3 A1 1069 1069        
4 B1 1014 1014        
5 B2 3165 3165        
6 B2 989 989        

Unscaled Zero Point Vibrational Energy (zpe) 5434.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5434.5 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/daug-cc-pVTZ
ABC
9.89926 0.58612 0.55336

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/daug-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 0.919 -1.604
H4 0.000 -0.919 -1.604

Atom - Atom Distances (Å)
  S1 C2 H3 H4
S11.61882.37592.3759
C21.61881.08271.0827
H32.37591.08271.8383
H42.37591.08271.8383

picture of Thioformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 H3 121.899 S1 C2 H4 121.899
H3 C2 H4 116.202
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability