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: CCSD(T)=FULL/cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCSD(T)=FULL/cc-pVQZ
 hartrees
Energy at 0K-437.052339
Energy at 298.15K-437.053716
HF Energy-436.563760
Nuclear repulsion energy44.762798
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 CCSD(T)=FULL/cc-pVQZ
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 3098 2992        
2 A1 1500 1448        
3 A1 1074 1037        
4 B1 1011 976        
5 B2 3189 3080        
6 B2 1003 968        

Unscaled Zero Point Vibrational Energy (zpe) 5437.6 cm-1
Scaled (by 0.9656) Zero Point Vibrational Energy (zpe) 5250.6 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 CCSD(T)=FULL/cc-pVQZ
ABC
9.85286 0.58959 0.55630

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/cc-pVQZ

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 0.921 -1.600
H4 0.000 -0.921 -1.600

Atom - Atom Distances (Å)
  S1 C2 H3 H4
S11.61382.37152.3715
C21.61381.08411.0841
H32.37151.08411.8426
H42.37151.08411.8426

picture of Thioformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 H3 121.808 S1 C2 H4 121.808
H3 C2 H4 116.384
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability