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All results from a given calculation for H2CS (Thioformaldehyde)

using model chemistry: CCSD(T)/cc-pV(D+d)Z

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(T)/cc-pV(D+d)Z
 hartrees
Energy at 0K-436.840127
Energy at 298.15K 
HF Energy-436.532053
Nuclear repulsion energy44.290443
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(T)/cc-pV(D+d)Z
Rotational Constants (cm-1) from geometry optimized at CCSD(T)/cc-pV(D+d)Z
See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/cc-pV(D+d)Z

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.592
C2 0.000 0.000 -1.036
H3 0.000 0.934 -1.626
H4 0.000 -0.934 -1.626

Atom - Atom Distances (Å)
  S1 C2 H3 H4
S11.62732.40572.4057
C21.62731.10441.1044
H32.40571.10441.8673
H42.40571.10441.8673

picture of Thioformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 H3 122.285 S1 C2 H4 122.285
H3 C2 H4 115.430
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability