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All results from a given calculation for H2CS (Thioformaldehyde)

using model chemistry: CCD/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 CCD/cc-pV(T+d)Z
 hartrees
Energy at 0K-436.915943
Energy at 298.15K-436.917337
HF Energy-436.558958
Nuclear repulsion energy44.965472
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 CCD/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 3114 2965 22.34      
2 A1 1526 1453 1.99      
3 A1 1127 1074 5.14      
4 B1 1039 989 42.98      
5 B2 3202 3049 5.51      
6 B2 1021 972 1.67      

Unscaled Zero Point Vibrational Energy (zpe) 5514.3 cm-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 5250.7 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 CCD/cc-pV(T+d)Z
ABC
9.87837 0.59572 0.56184

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.583
C2 0.000 0.000 -1.021
H3 0.000 0.920 -1.597
H4 0.000 -0.920 -1.597

Atom - Atom Distances (Å)
  S1 C2 H3 H4
S11.60392.36642.3664
C21.60391.08571.0857
H32.36641.08571.8403
H42.36641.08571.8403

picture of Thioformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 H3 122.057 S1 C2 H4 122.057
H3 C2 H4 115.887
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability