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

using model chemistry: QCISD(T)/6-31G*

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)/6-31G*
 hartrees
Energy at 0K-490.823544
Energy at 298.15K-490.824043
HF Energy-490.379854
Nuclear repulsion energy77.804009
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)/6-31G*
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' 2699 2589        
2 A' 2230 2139        
3 A' 1005 964        
4 A' 690 662        
5 A' 298 286        
6 A" 349 335        

Unscaled Zero Point Vibrational Energy (zpe) 3635.5 cm-1
Scaled (by 0.9593) Zero Point Vibrational Energy (zpe) 3487.5 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)/6-31G*
ABC
9.57212 0.18855 0.18491

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.066 -1.012 0.000
C2 0.000 0.702 0.000
N3 -0.032 1.878 0.000
H4 1.274 -1.173 0.000

Atom - Atom Distances (Å)
  S1 C2 N3 H4
S11.71472.89041.3496
C21.71471.17712.2666
N32.89041.17713.3189
H41.34962.26663.3189

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 176.260 C2 S1 H4 94.658
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability