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All results from a given calculation for H2CS (Thioformaldehyde)

using model chemistry: MP2/TZVP

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/TZVP
 hartrees
Energy at 0K-436.816642
Energy at 298.15K-436.818033
HF Energy-436.540475
Nuclear repulsion energy44.618576
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/TZVP
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 3130 2967 25.26      
2 A1 1534 1454 3.80      
3 A1 1093 1036 1.22      
4 B1 1035 981 49.91      
5 B2 3228 3059 9.68      
6 B2 1037 983 4.30      

Unscaled Zero Point Vibrational Energy (zpe) 5528.1 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 5240.0 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/TZVP
ABC
9.81942 0.58554 0.55258

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.588
C2 0.000 0.000 -1.032
H3 0.000 0.923 -1.605
H4 0.000 -0.923 -1.605

Atom - Atom Distances (Å)
  S1 C2 H3 H4
S11.61942.37932.3793
C21.61941.08661.0866
H32.37931.08661.8458
H42.37931.08661.8458

picture of Thioformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 H3 121.865 S1 C2 H4 121.865
H3 C2 H4 116.270
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability