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

using model chemistry: QCISD(T)/aug-cc-pVTZ

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)/aug-cc-pVTZ
 hartrees
Energy at 0K-491.024637
Energy at 298.15K-491.025207
HF Energy-490.455666
Nuclear repulsion energy78.192923
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)/aug-cc-pVTZ
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' 2692 2602        
2 A' 2205 2131        
3 A' 975 943        
4 A' 688 665        
5 A' 321 310        
6 A" 382 369        

Unscaled Zero Point Vibrational Energy (zpe) 3631.0 cm-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 3510.4 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)/aug-cc-pVTZ
ABC
9.63579 0.19039 0.18671

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.069 -1.007 0.000
C2 0.000 0.701 0.000
N3 -0.024 1.868 0.000
H4 1.267 -1.163 0.000

Atom - Atom Distances (Å)
  S1 C2 N3 H4
S11.70942.87581.3446
C21.70941.16762.2534
N32.87581.16763.2942
H41.34462.25343.2942

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 176.531 C2 S1 H4 94.337
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability