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All results from a given calculation for H2CS (Thioformaldehyde)

using model chemistry: CCSD/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 CCSD/Def2TZVPP
 hartrees
Energy at 0K-436.912813
Energy at 298.15K 
HF Energy-436.552752
Nuclear repulsion energy44.879453
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/Def2TZVPP
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 3115 3115 23.29      
2 A1 1525 1525 2.98      
3 A1 1104 1104 8.73      
4 B1 1033 1033 40.68      
5 B2 3203 3203 5.23      
6 B2 1019 1019 2.00      

Unscaled Zero Point Vibrational Energy (zpe) 5499.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5499.5 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 CCSD/Def2TZVPP
ABC
9.86946 0.59311 0.55949

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/Def2TZVPP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.584
C2 0.000 0.000 -1.024
H3 0.000 0.921 -1.599
H4 0.000 -0.921 -1.599

Atom - Atom Distances (Å)
  S1 C2 H3 H4
S11.60812.36882.3688
C21.60811.08511.0851
H32.36881.08511.8411
H42.36881.08511.8411

picture of Thioformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 H3 121.972 S1 C2 H4 121.972
H3 C2 H4 116.057
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability