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

using model chemistry: MP2/CEP-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/CEP-31G*
 hartrees
Energy at 0K-26.048641
Energy at 298.15K-26.049184
HF Energy-25.650582
Nuclear repulsion energy25.638399
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 MP2/CEP-31G*
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' 2754 2615 0.08      
2 A' 2115 2008 2.46      
3 A' 1003 952 13.84      
4 A' 700 665 0.08      
5 A' 322 306 3.89      
6 A" 361 343 0.49      

Unscaled Zero Point Vibrational Energy (zpe) 3627.5 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 3443.9 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 MP2/CEP-31G*
ABC
9.50218 0.18418 0.18067

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.077 -1.022 0.000
C2 0.000 0.701 0.000
N3 -0.006 1.905 0.000
H4 1.268 -1.185 0.000

Atom - Atom Distances (Å)
  S1 C2 N3 H4
S11.72462.92831.3545
C21.72461.20462.2722
N32.92831.20463.3424
H41.35452.27223.3424

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 177.161 C2 S1 H4 94.344
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability