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

using model chemistry: CBS-Q

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CBS-Q
 hartrees
Energy at 0K-491.038480
Energy at 298.15K-491.033872
HF Energy-490.385103
Nuclear repulsion energy79.035590
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 CBS-Q
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' 2924 2924 0.32      
2 A' 2571 2571 22.65      
3 A' 1100 1100 16.99      
4 A' 735 735 3.57      
5 A' 374 374 7.40      
6 A" 442 442 5.50      

Unscaled Zero Point Vibrational Energy (zpe) 4072.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4072.2 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 CBS-Q
ABC
9.68518 0.18932 0.18569

See section I.F.4 to change rotational constant units
Geometric Data calculated at CBS-Q

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.080 -0.999 0.000
C2 0.000 0.709 0.000
N3 0.006 1.845 0.000
H4 1.232 -1.190 0.000

Atom - Atom Distances (Å)
  S1 C2 N3 H4
S11.70992.84491.3257
C21.70991.13562.2644
N32.84491.13563.2737
H41.32572.26443.2737

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 177.622 C2 S1 H4 95.648
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability