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All results from a given calculation for H2CS (Thioformaldehyde)

using model chemistry: MP4=FULL/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 MP4=FULL/cc-pVTZ
 hartrees
Energy at 0K-436.985279
Energy at 298.15K-436.986660
HF Energy-436.556380
Nuclear repulsion energy44.633005
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=FULL/cc-pVTZ
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 3101 2986        
2 A1 1504 1448        
3 A1 1068 1028        
4 B1 1021 983        
5 B2 3172 3054        
6 B2 1010 972        

Unscaled Zero Point Vibrational Energy (zpe) 5437.2 cm-1
Scaled (by 0.9629) Zero Point Vibrational Energy (zpe) 5235.4 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 MP4=FULL/cc-pVTZ
ABC
9.86519 0.58553 0.55272

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.588
C2 0.000 0.000 -1.032
H3 0.000 0.921 -1.604
H4 0.000 -0.921 -1.604

Atom - Atom Distances (Å)
  S1 C2 H3 H4
S11.61982.37702.3770
C21.61981.08371.0837
H32.37701.08371.8415
H42.37701.08371.8415

picture of Thioformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 H3 121.833 S1 C2 H4 121.833
H3 C2 H4 116.334
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability