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All results from a given calculation for H2CS (Thioformaldehyde)

using model chemistry: MP3=FULL/daug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP3=FULL/daug-cc-pVDZ
 hartrees
Energy at 0K-436.846792
Energy at 298.15K 
HF Energy-436.533831
Nuclear repulsion energy44.438643
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 MP3=FULL/daug-cc-pVDZ
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 3133 3133 22.88      
2 A1 1510 1510 2.37      
3 A1 1115 1115 3.71      
4 B1 1025 1025 44.90      
5 B2 3229 3229 3.93      
6 B2 1015 1015 1.55      

Unscaled Zero Point Vibrational Energy (zpe) 5513.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5513.2 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 MP3=FULL/daug-cc-pVDZ
ABC
9.64773 0.58168 0.54860

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/daug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.590
C2 0.000 0.000 -1.035
H3 0.000 0.931 -1.612
H4 0.000 -0.931 -1.612

Atom - Atom Distances (Å)
  S1 C2 H3 H4
S11.62432.39072.3907
C21.62431.09571.0957
H32.39071.09571.8621
H42.39071.09571.8621

picture of Thioformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 H3 121.816 S1 C2 H4 121.816
H3 C2 H4 116.368
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability