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All results from a given calculation for H2CS (Thioformaldehyde)

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

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/aug-cc-pVQZ
 hartrees
Energy at 0K-437.056621
Energy at 298.15K-437.057998
HF Energy-436.564006
Nuclear repulsion energy44.736959
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/aug-cc-pVQZ
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 3091 3091        
2 A1 1499 1499        
3 A1 1071 1071        
4 B1 1006 1006        
5 B2 3182 3182        
6 B2 1003 1003        

Unscaled Zero Point Vibrational Energy (zpe) 5425.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5425.8 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/aug-cc-pVQZ
ABC
9.83569 0.58896 0.55569

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

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 0.922 -1.601
H4 0.000 -0.922 -1.601

Atom - Atom Distances (Å)
  S1 C2 H3 H4
S11.61472.37302.3730
C21.61471.08501.0850
H32.37301.08501.8442
H42.37301.08501.8442

picture of Thioformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 H3 121.804 S1 C2 H4 121.804
H3 C2 H4 116.392
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability