return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for H2CS (Thioformaldehyde)

using model chemistry: CCD/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCD/aug-cc-pVTZ
 hartrees
Energy at 0K-436.919478
Energy at 298.15K-436.920868
HF Energy-436.557834
Nuclear repulsion energy44.868532
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 CCD/aug-cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 3114 2980 21.18      
2 A1 1517 1451 1.47      
3 A1 1122 1074 4.97      
4 B1 1024 980 43.68      
5 B2 3203 3065 2.58      
6 B2 1015 971 1.53      

Unscaled Zero Point Vibrational Energy (zpe) 5497.5 cm-1
Scaled (by 0.957) Zero Point Vibrational Energy (zpe) 5261.1 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 CCD/aug-cc-pVTZ
ABC
9.84396 0.59296 0.55927

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.584
C2 0.000 0.000 -1.025
H3 0.000 0.922 -1.598
H4 0.000 -0.922 -1.598

Atom - Atom Distances (Å)
  S1 C2 H3 H4
S11.60852.36882.3688
C21.60851.08571.0857
H32.36881.08571.8435
H42.36881.08571.8435

picture of Thioformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 H3 121.896 S1 C2 H4 121.896
H3 C2 H4 116.208
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability