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

using model chemistry: QCISD(T)=FULL/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)=FULL/6-31G*
 hartrees
Energy at 0K-490.841980
Energy at 298.15K-490.842503
HF Energy-490.380106
Nuclear repulsion energy77.896268
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/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' 2698 2698        
2 A' 2236 2236        
3 A' 1006 1006        
4 A' 693 693        
5 A' 308 308        
6 A" 359 359        

Unscaled Zero Point Vibrational Energy (zpe) 3650.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3650.2 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 QCISD(T)=FULL/6-31G*
ABC
9.57806 0.18904 0.18539

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.068 -1.010 0.000
C2 0.000 0.701 0.000
N3 -0.026 1.876 0.000
H4 1.271 -1.174 0.000

Atom - Atom Distances (Å)
  S1 C2 N3 H4
S11.71202.88671.3495
C21.71201.17602.2651
N32.88671.17603.3147
H41.34952.26513.3147

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 176.466 C2 S1 H4 94.695
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability