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All results from a given calculation for H2CS (Thioformaldehyde)

using model chemistry: CCSD/6-311G*

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/6-311G*
 hartrees
Energy at 0K-436.823525
Energy at 298.15K-436.824914
HF Energy-436.536434
Nuclear repulsion energy44.635805
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/6-311G*
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 3097 2953        
2 A1 1539 1468        
3 A1 1100 1049        
4 B1 1026 978        
5 B2 3186 3038        
6 B2 1041 993        

Unscaled Zero Point Vibrational Energy (zpe) 5494.7 cm-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 5239.2 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/6-311G*
ABC
9.75970 0.58674 0.55347

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.587
C2 0.000 0.000 -1.030
H3 0.000 0.926 -1.608
H4 0.000 -0.926 -1.608

Atom - Atom Distances (Å)
  S1 C2 H3 H4
S11.61672.38212.3821
C21.61671.09141.0914
H32.38211.09141.8514
H42.38211.09141.8514

picture of Thioformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 H3 121.987 S1 C2 H4 121.987
H3 C2 H4 116.026
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability