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All results from a given calculation for H2CS (Thioformaldehyde)

using model chemistry: CCSD/daug-cc-pVTZ

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/daug-cc-pVTZ
 hartrees
Energy at 0K-436.923383
Energy at 298.15K 
HF Energy-436.557795
Nuclear repulsion energy44.755730
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/daug-cc-pVTZ
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 3110 3110 22.94      
2 A1 1513 1513 2.30      
3 A1 1098 1098 8.70      
4 B1 1017 1017 40.89      
5 B2 3198 3198 2.52      
6 B2 1010 1010 1.52      

Unscaled Zero Point Vibrational Energy (zpe) 5472.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5472.4 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/daug-cc-pVTZ
ABC
9.83328 0.58958 0.55623

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/daug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.586
C2 0.000 0.000 -1.028
H3 0.000 0.922 -1.601
H4 0.000 -0.922 -1.601

Atom - Atom Distances (Å)
  S1 C2 H3 H4
S11.61352.37312.3731
C21.61351.08581.0858
H32.37311.08581.8445
H42.37311.08581.8445

picture of Thioformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 H3 121.854 S1 C2 H4 121.854
H3 C2 H4 116.291
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability