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All results from a given calculation for H2CS (Thioformaldehyde)

using model chemistry: B2PLYP=FULLultrafine/TZVP

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=FULLultrafine/TZVP
 hartrees
Energy at 0K-437.311567
Energy at 298.15K 
HF Energy-437.204424
Nuclear repulsion energy44.600703
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=FULLultrafine/TZVP
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 3099 3099 27.88      
2 A1 1520 1520 4.64      
3 A1 1072 1072 9.49      
4 B1 1036 1036 48.17      
5 B2 3189 3189 9.63      
6 B2 1022 1022 4.78      

Unscaled Zero Point Vibrational Energy (zpe) 5469.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5469.2 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 B2PLYP=FULLultrafine/TZVP
ABC
9.85575 0.58476 0.55201

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.588
C2 0.000 0.000 -1.032
H3 0.000 0.921 -1.608
H4 0.000 -0.921 -1.608

Atom - Atom Distances (Å)
  S1 C2 H3 H4
S11.62002.38162.3816
C21.62001.08651.0865
H32.38161.08651.8424
H42.38161.08651.8424

picture of Thioformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 H3 122.026 S1 C2 H4 122.026
H3 C2 H4 115.948
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability