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All results from a given calculation for H2CS (Thioformaldehyde)

using model chemistry: CCSD(T)/6-311+G(3df,2p)

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)/6-311+G(3df,2p)
 hartrees
Energy at 0K-436.926853
Energy at 298.15K 
HF Energy-436.551662
Nuclear repulsion energy44.632510
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)/6-311+G(3df,2p)
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 3080 3040        
2 A1 1502 1482        
3 A1 1072 1058        
4 B1 1000 987        
5 B2 3169 3127        
6 B2 1004 991        

Unscaled Zero Point Vibrational Energy (zpe) 5413.1 cm-1
Scaled (by 0.9869) Zero Point Vibrational Energy (zpe) 5342.2 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)/6-311+G(3df,2p)
ABC
9.79706 0.58624 0.55314

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-311+G(3df,2p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.587
C2 0.000 0.000 -1.031
H3 0.000 0.924 -1.606
H4 0.000 -0.924 -1.606

Atom - Atom Distances (Å)
  S1 C2 H3 H4
S11.61792.38032.3803
C21.61791.08871.0887
H32.38031.08871.8479
H42.38031.08871.8479

picture of Thioformaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 H3 121.932 S1 C2 H4 121.932
H3 C2 H4 116.136
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability