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All results from a given calculation for H2CS (Thioformaldehyde)

using model chemistry: B2PLYP=FULL/6-31G

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
 hartrees
Energy at 0K-437.184103
Energy at 298.15K-437.185479
HF Energy-437.128324
Nuclear repulsion energy43.500277
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
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 3153 3153 15.83      
2 A1 1549 1549 3.86      
3 A1 1003 1003 7.18      
4 B1 1043 1043 72.46      
5 B2 3257 3257 10.08      
6 B2 1046 1046 8.49      

Unscaled Zero Point Vibrational Energy (zpe) 5525.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5525.8 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
ABC
9.77124 0.55222 0.52268

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.605
C2 0.000 0.000 -1.067
H3 0.000 0.925 -1.638
H4 0.000 -0.925 -1.638

Atom - Atom Distances (Å)
  S1 C2 H3 H4
S11.67152.42572.4257
C21.67151.08711.0871
H32.42571.08711.8503
H42.42571.08711.8503

picture of Thioformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 H3 121.675 S1 C2 H4 121.675
H3 C2 H4 116.650
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability