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All results from a given calculation for H2CS (Thioformaldehyde)

using model chemistry: MP2/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 MP2/cc-pV(T+d)Z
 hartrees
Energy at 0K-436.893760
Energy at 298.15K-436.895148
HF Energy-436.558762
Nuclear repulsion energy44.833881
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 MP2/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 3109 2961 25.98      
2 A1 1506 1434 2.71      
3 A1 1103 1050 3.29      
4 B1 1027 978 42.02      
5 B2 3203 3051 5.31      
6 B2 1015 967 2.28      

Unscaled Zero Point Vibrational Energy (zpe) 5481.4 cm-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 5221.0 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 MP2/cc-pV(T+d)Z
ABC
9.83502 0.59200 0.55839

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pV(T+d)Z

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.584
C2 0.000 0.000 -1.025
H3 0.000 0.922 -1.600
H4 0.000 -0.922 -1.600

Atom - Atom Distances (Å)
  S1 C2 H3 H4
S11.60972.37072.3707
C21.60971.08631.0863
H32.37071.08631.8443
H42.37071.08631.8443

picture of Thioformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 H3 121.912 S1 C2 H4 121.912
H3 C2 H4 116.177
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability