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All results from a given calculation for H2CS (Thioformaldehyde)

using model chemistry: MP3=FULL/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 MP3=FULL/TZVP
 hartrees
Energy at 0K-436.881430
Energy at 298.15K-436.882826
HF Energy-436.540708
Nuclear repulsion energy44.767535
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/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 3159 2949 20.44      
2 A1 1553 1450 3.06      
3 A1 1118 1044 2.39      
4 B1 1040 971 50.02      
5 B2 3252 3036 9.08      
6 B2 1043 974 3.55      

Unscaled Zero Point Vibrational Energy (zpe) 5582.2 cm-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 5212.1 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/TZVP
ABC
9.89978 0.58939 0.55627

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/TZVP

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 0.919 -1.602
H4 0.000 -0.919 -1.602

Atom - Atom Distances (Å)
  S1 C2 H3 H4
S11.61372.37272.3727
C21.61371.08351.0835
H32.37271.08351.8383
H42.37271.08351.8383

picture of Thioformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 H3 121.974 S1 C2 H4 121.974
H3 C2 H4 116.051
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability