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All results from a given calculation for H2CS (Thioformaldehyde)

using model chemistry: MP2=FULL/daug-cc-pVDZ

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=FULL/daug-cc-pVDZ
 hartrees
Energy at 0K-436.825893
Energy at 298.15K 
HF Energy-436.533590
Nuclear repulsion energy44.323204
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=FULL/daug-cc-pVDZ
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 3112 3112 28.60 149.61 0.10 0.18
2 A1 1492 1492 2.69 5.91 0.75 0.85
3 A1 1092 1092 2.14 29.74 0.10 0.18
4 B1 1016 1016 43.74 0.01 0.75 0.86
5 B2 3214 3214 4.01 104.35 0.75 0.86
6 B2 1009 1009 2.16 0.23 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5467.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5467.0 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=FULL/daug-cc-pVDZ
ABC
9.59637 0.57859 0.54569

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/daug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.591
C2 0.000 0.000 -1.038
H3 0.000 0.934 -1.615
H4 0.000 -0.934 -1.615

Atom - Atom Distances (Å)
  S1 C2 H3 H4
S11.62912.39522.3952
C21.62911.09731.0973
H32.39521.09731.8671
H42.39521.09731.8671

picture of Thioformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 H3 121.702 S1 C2 H4 121.702
H3 C2 H4 116.596
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability