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All results from a given calculation for H2CS (Thioformaldehyde)

using model chemistry: MP4/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 MP4/cc-pVDZ
 hartrees
Energy at 0K-436.832325
Energy at 298.15K-436.833697
HF Energy-436.527725
Nuclear repulsion energy44.118256
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 MP4/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 3079 2977        
2 A1 1491 1441        
3 A1 1064 1029        
4 B1 992 959        
5 B2 3171 3066        
6 B2 1003 970        

Unscaled Zero Point Vibrational Energy (zpe) 5399.6 cm-1
Scaled (by 0.9669) Zero Point Vibrational Energy (zpe) 5220.9 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 MP4/cc-pVDZ
ABC
9.57310 0.57301 0.54065

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.594
C2 0.000 0.000 -1.041
H3 0.000 0.935 -1.630
H4 0.000 -0.935 -1.630

Atom - Atom Distances (Å)
  S1 C2 H3 H4
S11.63502.41272.4127
C21.63501.10491.1049
H32.41271.10491.8694
H42.41271.10491.8694

picture of Thioformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 H3 122.230 S1 C2 H4 122.230
H3 C2 H4 115.541
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability