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All results from a given calculation for H2CS (Thioformaldehyde)

using model chemistry: MP2/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/6-311G**
 hartrees
Energy at 0K-436.814011
Energy at 298.15K-436.815405
HF Energy-436.540130
Nuclear repulsion energy44.711206
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 MP2/6-311G**
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 3115 2960 28.63      
2 A1 1530 1454 4.81      
3 A1 1113 1058 1.70      
4 B1 1035 984 56.10      
5 B2 3208 3049 10.80      
6 B2 1045 993 9.75      

Unscaled Zero Point Vibrational Energy (zpe) 5523.3 cm-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 5248.2 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 MP2/6-311G**
ABC
9.76646 0.58893 0.55544

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.586
C2 0.000 0.000 -1.028
H3 0.000 0.925 -1.605
H4 0.000 -0.925 -1.605

Atom - Atom Distances (Å)
  S1 C2 H3 H4
S11.61372.37812.3781
C21.61371.09061.0906
H32.37811.09061.8508
H42.37811.09061.8508

picture of Thioformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 H3 121.947 S1 C2 H4 121.947
H3 C2 H4 116.105
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability