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

using model chemistry: MP3/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP3/TZVP
 hartrees
Energy at 0K-490.877253
Energy at 298.15K-490.877844
HF Energy-490.438586
Nuclear repulsion energy78.545618
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 MP3/TZVP
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A' 2764 2585 0.58      
2 A' 2390 2236 10.43      
3 A' 1005 940 13.12      
4 A' 702 656 0.97      
5 A' 332 310 4.23      
6 A" 380 355 0.82      

Unscaled Zero Point Vibrational Energy (zpe) 3786.4 cm-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 3541.0 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 MP3/TZVP
ABC
9.68165 0.19186 0.18814

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.073 -1.005 0.000
C2 0.000 0.706 0.000
N3 -0.013 1.857 0.000
H4 1.259 -1.155 0.000

Atom - Atom Distances (Å)
  S1 C2 N3 H4
S11.71212.86231.3409
C21.71211.15112.2470
N32.86231.15113.2696
H41.34092.24703.2696

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 176.922 C2 S1 H4 93.995
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability