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All results from a given calculation for H2CS (Thioformaldehyde)

using model chemistry: B2PLYP=FULL/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 B2PLYP=FULL/3-21G
 hartrees
Energy at 0K-435.050663
Energy at 298.15K-435.052035
HF Energy-434.993626
Nuclear repulsion energy43.599996
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/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 3146 2995 12.78      
2 A1 1553 1479 3.32      
3 A1 986 939 8.59      
4 B1 1035 986 74.89      
5 B2 3245 3089 7.54      
6 B2 1032 983 5.98      

Unscaled Zero Point Vibrational Energy (zpe) 5499.0 cm-1
Scaled (by 0.952) Zero Point Vibrational Energy (zpe) 5235.1 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/3-21G
ABC
9.79282 0.55491 0.52515

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.600
C2 0.000 0.000 -1.055
H3 0.000 0.918 -1.636
H4 0.000 -0.918 -1.636

Atom - Atom Distances (Å)
  S1 C2 H3 H4
S11.65522.41742.4174
C21.65521.08661.0866
H32.41741.08661.8364
H42.41741.08661.8364

picture of Thioformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 H3 122.324 S1 C2 H4 122.324
H3 C2 H4 115.352
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability