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All results from a given calculation for H2CS (Thioformaldehyde)

using model chemistry: CCSD=FULL/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=FULL/cc-pV(T+d)Z
 hartrees
Energy at 0K-437.032700
Energy at 298.15K-437.034095
HF Energy-436.559029
Nuclear repulsion energy44.997840
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=FULL/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 3137 3137 23.79      
2 A1 1531 1531 2.76      
3 A1 1112 1112 8.97      
4 B1 1050 1050 40.98      
5 B2 3203 3203 4.93      
6 B2 1025 1025 1.84      

Unscaled Zero Point Vibrational Energy (zpe) 5528.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5528.6 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=FULL/cc-pV(T+d)Z
ABC
9.94831 0.59600 0.56231

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.582
C2 0.000 0.000 -1.022
H3 0.000 0.917 -1.594
H4 0.000 -0.917 -1.594

Atom - Atom Distances (Å)
  S1 C2 H3 H4
S11.60432.36212.3621
C21.60431.08101.0810
H32.36211.08101.8338
H42.36211.08101.8338

picture of Thioformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 H3 121.987 S1 C2 H4 121.987
H3 C2 H4 116.026
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability