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All results from a given calculation for H2CS (Thioformaldehyde)

using model chemistry: CID/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CID/cc-pVDZ
 hartrees
Energy at 0K-436.793940
Energy at 298.15K 
HF Energy-436.528902
Nuclear repulsion energy44.641982
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 CID/cc-pVDZ
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 3165 2924 21.51      
2 A1 1535 1419 3.51      
3 A1 1145 1058 7.17      
4 B1 1047 967 41.70      
5 B2 3257 3010 8.91      
6 B2 1031 953 1.83      

Unscaled Zero Point Vibrational Energy (zpe) 5590.2 cm-1
Scaled (by 0.924) Zero Point Vibrational Energy (zpe) 5165.3 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 CID/cc-pVDZ
ABC
9.69760 0.58766 0.55408

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.587
C2 0.000 0.000 -1.027
H3 0.000 0.929 -1.612
H4 0.000 -0.929 -1.612

Atom - Atom Distances (Å)
  S1 C2 H3 H4
S11.61392.38682.3868
C21.61391.09751.0975
H32.38681.09751.8573
H42.38681.09751.8573

picture of Thioformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 H3 122.201 S1 C2 H4 122.201
H3 C2 H4 115.598
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability