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All results from a given calculation for H2CS (Thioformaldehyde)

using model chemistry: CCSD(T)/aug-cc-pV(T+d)Z

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCSD(T)/aug-cc-pV(T+d)Z
 hartrees
Energy at 0K-436.944579
Energy at 298.15K-436.945999
HF Energy-436.559405
Nuclear repulsion energy44.615385
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 CCSD(T)/aug-cc-pV(T+d)Z
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 3082 3082        
2 A1 1490 1490        
3 A1 1066 1066        
4 B1 994 994        
5 B2 3170 3170        
6 B2 996 996        

Unscaled Zero Point Vibrational Energy (zpe) 5398.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5398.6 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 CCSD(T)/aug-cc-pV(T+d)Z
ABC
9.78544 0.58575 0.55267

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/aug-cc-pV(T+d)Z

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 -1.032
H3 0.000 0.924 -1.605
H4 0.000 -0.924 -1.605

Atom - Atom Distances (Å)
  S1 C2 H3 H4
S11.61902.37962.3796
C21.61901.08801.0880
H32.37961.08801.8490
H42.37961.08801.8490

picture of Thioformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 H3 121.821 S1 C2 H4 121.821
H3 C2 H4 116.359
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability