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All results from a given calculation for H2CS (Thioformaldehyde)

using model chemistry: CCSD(T)=FULL/6-311+G(3df,2p)

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)=FULL/6-311+G(3df,2p)
 hartrees
Energy at 0K-437.114296
Energy at 298.15K 
HF Energy-436.551878
Nuclear repulsion energy44.724089
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)=FULL/6-311+G(3df,2p)
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 3094 3094        
2 A1 1504 1504        
3 A1 1078 1078        
4 B1 1004 1004        
5 B2 3182 3182        
6 B2 1005 1005        

Unscaled Zero Point Vibrational Energy (zpe) 5433.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5433.2 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 CCSD(T)=FULL/6-311+G(3df,2p)
ABC
9.82934 0.58873 0.55546

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/6-311+G(3df,2p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.586
C2 0.000 0.000 -1.028
H3 0.000 0.922 -1.603
H4 0.000 -0.922 -1.603

Atom - Atom Distances (Å)
  S1 C2 H3 H4
S11.61442.37572.3757
C21.61441.08691.0869
H32.37571.08691.8448
H42.37571.08691.8448

picture of Thioformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 H3 121.934 S1 C2 H4 121.934
H3 C2 H4 116.133
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability