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

using model chemistry: MP2/SDD

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/SDD
 hartrees
Energy at 0K-490.572191
Energy at 298.15K-490.572642
HF Energy-490.289271
Nuclear repulsion energy75.395603
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/SDD
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' 2498 2411 3.88      
2 A' 1996 1926 0.41      
3 A' 967 933 19.01      
4 A' 614 593 0.71      
5 A' 314 303 4.87      
6 A" 330 319 0.04      

Unscaled Zero Point Vibrational Energy (zpe) 3359.2 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 3242.6 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/SDD
ABC
9.29679 0.17652 0.17323

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/SDD

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.077 -1.044 0.000
C2 0.000 0.726 0.000
N3 -0.007 1.942 0.000
H4 1.282 -1.241 0.000

Atom - Atom Distances (Å)
  S1 C2 N3 H4
S11.77182.98661.3734
C21.77181.21562.3478
N32.98661.21563.4336
H41.37342.34783.4336

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 177.180 C2 S1 H4 95.740
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability