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All results from a given calculation for H2CS (Thioformaldehyde)

using model chemistry: MP3=FULL/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP3=FULL/6-31+G**
 hartrees
Energy at 0K-436.810009
Energy at 298.15K-436.811410
HF Energy-436.511408
Nuclear repulsion energy44.836066
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 MP3=FULL/6-31+G**
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 3201 2982 20.12      
2 A1 1578 1470 4.64      
3 A1 1134 1056 1.78      
4 B1 1053 981 56.64      
5 B2 3294 3069 6.63      
6 B2 1058 985 5.18      

Unscaled Zero Point Vibrational Energy (zpe) 5658.5 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 5271.5 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 MP3=FULL/6-31+G**
ABC
9.93891 0.59120 0.55800

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31+G**

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 -1.025
H3 0.000 0.917 -1.602
H4 0.000 -0.917 -1.602

Atom - Atom Distances (Å)
  S1 C2 H3 H4
S11.61012.37152.3715
C21.61011.08321.0832
H32.37151.08321.8335
H42.37151.08321.8335

picture of Thioformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 H3 122.186 S1 C2 H4 122.186
H3 C2 H4 115.628
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability