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All results from a given calculation for H2CS (Thioformaldehyde)

using model chemistry: CCSD(T)=FULL/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCSD(T)=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-436.862489
Energy at 298.15K-436.863862
HF Energy-436.532709
Nuclear repulsion energy44.095806
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 CCSD(T)=FULL/aug-cc-pVDZ
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 3082 2993        
2 A1 1483 1441        
3 A1 1054 1024        
4 B1 1000 971        
5 B2 3176 3085        
6 B2 996 967        

Unscaled Zero Point Vibrational Energy (zpe) 5395.6 cm-1
Scaled (by 0.9712) Zero Point Vibrational Energy (zpe) 5240.2 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 CCSD(T)=FULL/aug-cc-pVDZ
ABC
9.55427 0.57218 0.53985

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.594
C2 0.000 0.000 -1.044
H3 0.000 0.936 -1.623
H4 0.000 -0.936 -1.623

Atom - Atom Distances (Å)
  S1 C2 H3 H4
S11.63842.40682.4068
C21.63841.10031.1003
H32.40681.10031.8712
H42.40681.10031.8712

picture of Thioformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 H3 121.758 S1 C2 H4 121.758
H3 C2 H4 116.484
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability