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All results from a given calculation for H2CS (Thioformaldehyde)

using model chemistry: QCISD(T)/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD(T)/TZVP
 hartrees
Energy at 0K-436.854730
Energy at 298.15K-436.856107
HF Energy-436.539934
Nuclear repulsion energy44.354197
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 QCISD(T)/TZVP
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 3098 2984        
2 A1 1526 1470        
3 A1 1048 1010        
4 B1 1006 969        
5 B2 3189 3072        
6 B2 1023 986        

Unscaled Zero Point Vibrational Energy (zpe) 5445.2 cm-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 5244.8 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 QCISD(T)/TZVP
ABC
9.79778 0.57778 0.54561

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.591
C2 0.000 0.000 -1.039
H3 0.000 0.924 -1.615
H4 0.000 -0.924 -1.615

Atom - Atom Distances (Å)
  S1 C2 H3 H4
S11.63052.39212.3921
C21.63051.08881.0888
H32.39211.08881.8478
H42.39211.08881.8478

picture of Thioformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 H3 121.941 S1 C2 H4 121.941
H3 C2 H4 116.117
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability