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All results from a given calculation for H2CS (Thioformaldehyde)

using model chemistry: QCISD(T)/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 QCISD(T)/daug-cc-pVDZ
 hartrees
Energy at 0K-436.854362
Energy at 298.15K 
HF Energy-436.532826
Nuclear repulsion energy44.037717
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 QCISD(T)/daug-cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 3071 3071        
2 A1 1487 1487        
3 A1 1049 1049        
4 B1 991 991        
5 B2 3167 3167        
6 B2 998 998        

Unscaled Zero Point Vibrational Energy (zpe) 5381.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5381.2 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 QCISD(T)/daug-cc-pVDZ
ABC
9.53632 0.57059 0.53838

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.595
C2 0.000 0.000 -1.046
H3 0.000 0.936 -1.625
H4 0.000 -0.936 -1.625

Atom - Atom Distances (Å)
  S1 C2 H3 H4
S11.64092.40942.4094
C21.64091.10111.1011
H32.40941.10111.8730
H42.40941.10111.8730

picture of Thioformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 H3 121.730 S1 C2 H4 121.730
H3 C2 H4 116.540
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability