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

using model chemistry: CCSD(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 CCSD(T)/aug-cc-pVTZ
 hartrees
Energy at 0K-491.023918
Energy at 298.15K-491.024489
HF Energy-490.455785
Nuclear repulsion energy78.215866
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)/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 2611        
2 A' 2211 2144        
3 A' 976 947        
4 A' 689 668        
5 A' 321 311        
6 A" 382 371        

Unscaled Zero Point Vibrational Energy (zpe) 3635.7 cm-1
Scaled (by 0.9699) Zero Point Vibrational Energy (zpe) 3526.3 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)/aug-cc-pVTZ
ABC
9.63655 0.19051 0.18682

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(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 1.867 0.000
H4 1.267 -1.163 0.000

Atom - Atom Distances (Å)
  S1 C2 N3 H4
S11.70922.87481.3445
C21.70921.16692.2531
N32.87481.16693.2933
H41.34452.25313.2933

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 176.529 C2 S1 H4 94.334
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability