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All results from a given calculation for H2CS (Thioformaldehyde)

using model chemistry: MP2=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 MP2=FULL/cc-pVTZ
 hartrees
Energy at 0K-436.941648
Energy at 298.15K-436.943039
HF Energy-436.556793
Nuclear repulsion energy44.877161
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 MP2=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 3132 2974 24.80      
2 A1 1516 1439 2.47      
3 A1 1107 1051 2.93      
4 B1 1040 987 42.64      
5 B2 3208 3045 4.77      
6 B2 1023 971 2.35      

Unscaled Zero Point Vibrational Energy (zpe) 5512.7 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 5233.8 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 MP2=FULL/cc-pVTZ
ABC
9.90440 0.59262 0.55916

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.584
C2 0.000 0.000 -1.024
H3 0.000 0.918 -1.598
H4 0.000 -0.918 -1.598

Atom - Atom Distances (Å)
  S1 C2 H3 H4
S11.60792.36692.3669
C21.60791.08231.0823
H32.36691.08231.8353
H42.36691.08231.8353

picture of Thioformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 H3 122.022 S1 C2 H4 122.022
H3 C2 H4 115.956
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability