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All results from a given calculation for H2CS (Thioformaldehyde)

using model chemistry: CCSD(T)/6-31G(2df,p)

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)/6-31G(2df,p)
 hartrees
Energy at 0K-436.877178
Energy at 298.15K 
HF Energy-436.517910
Nuclear repulsion energy44.525589
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)/6-31G(2df,p)
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 3116 3116        
2 A1 1499 1499        
3 A1 1067 1067        
4 B1 1008 1008        
5 B2 3211 3211        
6 B2 1002 1002        

Unscaled Zero Point Vibrational Energy (zpe) 5451.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5451.6 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)/6-31G(2df,p)
ABC
9.78466 0.58313 0.55033

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.589
C2 0.000 0.000 -1.033
H3 0.000 0.925 -1.610
H4 0.000 -0.925 -1.610

Atom - Atom Distances (Å)
  S1 C2 H3 H4
S11.62232.38572.3857
C21.62231.08981.0898
H32.38571.08981.8490
H42.38571.08981.8490

picture of Thioformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 H3 121.968 S1 C2 H4 121.968
H3 C2 H4 116.065
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability