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All results from a given calculation for H2CS (Thioformaldehyde)

using model chemistry: CISD/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CISD/3-21G*
 hartrees
Energy at 0K-434.667028
Energy at 298.15K-434.668433
HF Energy-434.445901
Nuclear repulsion energy44.720992
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 CISD/3-21G*
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 3140 2934 18.54      
2 A1 1604 1499 4.53      
3 A1 1126 1052 10.31      
4 B1 1069 999 57.81      
5 B2 3219 3008 9.47      
6 B2 1080 1009 4.61      

Unscaled Zero Point Vibrational Energy (zpe) 5618.8 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 5250.2 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 CISD/3-21G*
ABC
9.88717 0.58832 0.55528

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/3-21G*

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 -1.027
H3 0.000 0.920 -1.608
H4 0.000 -0.920 -1.608

Atom - Atom Distances (Å)
  S1 C2 H3 H4
S11.61372.37972.3797
C21.61371.08791.0879
H32.37971.08791.8394
H42.37971.08791.8394

picture of Thioformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 H3 122.282 S1 C2 H4 122.282
H3 C2 H4 115.436
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability