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

using model chemistry: CCSD(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 CCSD(T)/cc-pVDZ
 hartrees
Energy at 0K-490.865349
Energy at 298.15K-490.865887
HF Energy-490.410365
Nuclear repulsion energy77.400674
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)/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 2652        
2 A' 2209 2162        
3 A' 967 946        
4 A' 683 669        
5 A' 312 305        
6 A" 368 360        

Unscaled Zero Point Vibrational Energy (zpe) 3623.7 cm-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 3546.9 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)/cc-pVDZ
ABC
9.47915 0.18650 0.18291

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(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 1.888 0.000
H4 1.274 -1.173 0.000

Atom - Atom Distances (Å)
  S1 C2 N3 H4
S11.72632.90611.3555
C21.72631.18102.2712
N32.90611.18103.3222
H41.35552.27123.3222

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 176.766 C2 S1 H4 94.181
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability