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All results from a given calculation for H2CS (Thioformaldehyde)

using model chemistry: QCISD/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 QCISD/cc-pV(T+d)Z
 hartrees
Energy at 0K-436.920106
Energy at 298.15K-436.921493
HF Energy-436.558715
Nuclear repulsion energy44.800121
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 QCISD/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 3106 2966 24.99      
2 A1 1518 1449 3.53      
3 A1 1092 1042 11.39      
4 B1 1032 985 39.36      
5 B2 3194 3049 5.79      
6 B2 1014 968 1.74      

Unscaled Zero Point Vibrational Energy (zpe) 5477.9 cm-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 5229.8 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 QCISD/cc-pV(T+d)Z
ABC
9.86315 0.59077 0.55739

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.585
C2 0.000 0.000 -1.026
H3 0.000 0.921 -1.602
H4 0.000 -0.921 -1.602

Atom - Atom Distances (Å)
  S1 C2 H3 H4
S11.61122.37302.3730
C21.61121.08601.0860
H32.37301.08601.8417
H42.37301.08601.8417

picture of Thioformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 H3 122.018 S1 C2 H4 122.018
H3 C2 H4 115.963
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability