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All results from a given calculation for H2CS (Thioformaldehyde)

using model chemistry: MP2=FULL/aug-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 MP2=FULL/aug-cc-pV(T+d)Z
 hartrees
Energy at 0K-437.021378
Energy at 298.15K-437.022809
HF Energy-436.560079
Nuclear repulsion energy44.974114
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 MP2=FULL/aug-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 3142 3142 25.46      
2 A1 1505 1505 1.93      
3 A1 1109 1109 3.27      
4 B1 1037 1037 42.97      
5 B2 3193 3193 2.44      
6 B2 999 999 2.47      

Unscaled Zero Point Vibrational Energy (zpe) 5492.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5492.3 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 MP2=FULL/aug-cc-pV(T+d)Z
ABC
9.93645 0.59540 0.56174

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/aug-cc-pV(T+d)Z

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.583
C2 0.000 0.000 -1.022
H3 0.000 0.917 -1.596
H4 0.000 -0.917 -1.596

Atom - Atom Distances (Å)
  S1 C2 H3 H4
S11.60502.36382.3638
C21.60501.08191.0819
H32.36381.08191.8349
H42.36381.08191.8349

picture of Thioformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 H3 122.010 S1 C2 H4 122.010
H3 C2 H4 115.981
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability