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All results from a given calculation for H2CS (Thioformaldehyde)

using model chemistry: QCISD(T)=FULL/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD(T)=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-436.862770
Energy at 298.15K-436.864142
HF Energy-436.532677
Nuclear repulsion energy44.085074
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 QCISD(T)=FULL/aug-cc-pVDZ
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 3079 2987        
2 A1 1483 1438        
3 A1 1053 1021        
4 B1 1000 970        
5 B2 3174 3079        
6 B2 995 965        

Unscaled Zero Point Vibrational Energy (zpe) 5391.7 cm-1
Scaled (by 0.9701) Zero Point Vibrational Energy (zpe) 5230.5 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 QCISD(T)=FULL/aug-cc-pVDZ
ABC
9.55220 0.57188 0.53958

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.595
C2 0.000 0.000 -1.044
H3 0.000 0.936 -1.624
H4 0.000 -0.936 -1.624

Atom - Atom Distances (Å)
  S1 C2 H3 H4
S11.63882.40742.4074
C21.63881.10051.1005
H32.40741.10051.8714
H42.40741.10051.8714

picture of Thioformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 H3 121.762 S1 C2 H4 121.762
H3 C2 H4 116.476
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability