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All results from a given calculation for H2CS (Thioformaldehyde)

using model chemistry: QCISD(TQ)/aug-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 QCISD(TQ)/aug-cc-pVDZ
 hartrees
Energy at 0K-436.853535
Energy at 298.15K-436.854907
HF Energy-436.532596
Nuclear repulsion energy44.060456
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(TQ)/aug-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 3080 3080        
2 A1 1488 1488        
3 A1 1056 1056        
4 B1 992 992        
5 B2 3174 3174        
6 B2 1000 1000        

Unscaled Zero Point Vibrational Energy (zpe) 5395.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5395.3 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(TQ)/aug-cc-pVDZ
ABC
9.53064 0.57130 0.53899

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(TQ)/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.595
C2 0.000 0.000 -1.045
H3 0.000 0.937 -1.623
H4 0.000 -0.937 -1.623

Atom - Atom Distances (Å)
  S1 C2 H3 H4
S11.63992.40802.4080
C21.63991.10091.1009
H32.40801.10091.8735
H42.40801.10091.8735

picture of Thioformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 H3 121.693 S1 C2 H4 121.693
H3 C2 H4 116.615
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability