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All results from a given calculation for HSCN (thiocyanic acid)

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

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at QCISD(T)/cc-pVDZ
 hartrees
Energy at 0K-490.865981
Energy at 298.15K-490.866519
HF Energy-490.410223
Nuclear repulsion energy77.375952
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)/cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 2709 2582        
2 A' 2203 2100        
3 A' 966 921        
4 A' 682 650        
5 A' 312 298        
6 A" 368 351        

Unscaled Zero Point Vibrational Energy (zpe) 3619.8 cm-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 3450.0 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)/cc-pVDZ
ABC
9.47873 0.18638 0.18279

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.072 -1.018 0.000
C2 0.000 0.707 0.000
N3 -0.017 1.889 0.000
H4 1.274 -1.173 0.000

Atom - Atom Distances (Å)
  S1 C2 N3 H4
S11.72662.90721.3555
C21.72661.18172.2716
N32.90721.18173.3232
H41.35552.27163.3232

picture of thiocyanic acid state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 N3 176.773 C2 S1 H4 94.185
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability