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All results from a given calculation for H2CS (Thioformaldehyde)

using model chemistry: CCSD/cc-pV(T+d)Z

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/cc-pV(T+d)Z
 hartrees
Energy at 0K-436.919214
Energy at 298.15K-436.920604
HF Energy-436.558799
Nuclear repulsion energy44.849602
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/cc-pV(T+d)Z
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 3111 3111 24.23      
2 A1 1520 1520 2.94      
3 A1 1103 1103 9.00      
4 B1 1033 1033 40.49      
5 B2 3198 3198 5.43      
6 B2 1016 1016 1.71      

Unscaled Zero Point Vibrational Energy (zpe) 5490.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5490.8 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 CCSD/cc-pV(T+d)Z
ABC
9.86843 0.59223 0.55870

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

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 -1.025
H3 0.000 0.921 -1.600
H4 0.000 -0.921 -1.600

Atom - Atom Distances (Å)
  S1 C2 H3 H4
S11.60912.37072.3707
C21.60911.08571.0857
H32.37071.08571.8412
H42.37071.08571.8412

picture of Thioformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 H3 122.013 S1 C2 H4 122.013
H3 C2 H4 115.974
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability