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All results from a given calculation for H2CS (Thioformaldehyde)

using model chemistry: B2PLYP=FULL/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B2PLYP=FULL/6-31G(2df,p)
 hartrees
Energy at 0K-437.292327
Energy at 298.15K-437.293709
HF Energy-437.177944
Nuclear repulsion energy44.757536
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 B2PLYP=FULL/6-31G(2df,p)
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 3110 3110 24.03      
2 A1 1502 1502 7.01      
3 A1 1087 1087 12.63      
4 B1 1035 1035 36.55      
5 B2 3200 3200 4.66      
6 B2 1004 1004 3.11      

Unscaled Zero Point Vibrational Energy (zpe) 5468.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5468.6 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 B2PLYP=FULL/6-31G(2df,p)
ABC
9.85681 0.58966 0.55637

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31G(2df,p)

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 -1.026
H3 0.000 0.921 -1.606
H4 0.000 -0.921 -1.606

Atom - Atom Distances (Å)
  S1 C2 H3 H4
S11.61202.37762.3776
C21.61201.08851.0885
H32.37761.08851.8423
H42.37761.08851.8423

picture of Thioformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 H3 122.193 S1 C2 H4 122.193
H3 C2 H4 115.613
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability