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All results from a given calculation for H2CS (Thioformaldehyde)

using model chemistry: CCSD(T)/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 CCSD(T)/cc-pVQZ
 hartrees
Energy at 0K-436.964433
Energy at 298.15K-436.965809
HF Energy-436.563583
Nuclear repulsion energy44.684282
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)/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 3086 2992        
2 A1 1494 1449        
3 A1 1072 1040        
4 B1 1005 974        
5 B2 3178 3082        
6 B2 1001 971        

Unscaled Zero Point Vibrational Energy (zpe) 5417.8 cm-1
Scaled (by 0.9697) Zero Point Vibrational Energy (zpe) 5253.6 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)/cc-pVQZ
ABC
9.80416 0.58766 0.55443

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

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 -1.030
H3 0.000 0.924 -1.603
H4 0.000 -0.924 -1.603

Atom - Atom Distances (Å)
  S1 C2 H3 H4
S11.61642.37602.3760
C21.61641.08681.0868
H32.37601.08681.8472
H42.37601.08681.8472

picture of Thioformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 H3 121.805 S1 C2 H4 121.805
H3 C2 H4 116.390
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability