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

using model chemistry: MP2/CEP-121G*

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-121G*
 hartrees
Energy at 0K-26.079470
Energy at 298.15K-26.080007
HF Energy-25.660148
Nuclear repulsion energy25.822636
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-121G*
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' 2709 2581 1.17      
2 A' 2088 1989 1.26      
3 A' 996 949 10.79      
4 A' 695 662 0.08      
5 A' 317 302 3.90      
6 A" 358 341 0.31      

Unscaled Zero Point Vibrational Energy (zpe) 3580.8 cm-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 3411.8 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-121G*
ABC
9.52346 0.18664 0.18305

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.073 -1.016 0.000
C2 0.000 0.700 0.000
N3 -0.014 1.890 0.000
H4 1.270 -1.174 0.000

Atom - Atom Distances (Å)
  S1 C2 N3 H4
S11.71822.90741.3526
C21.71821.19022.2640
N32.90741.19023.3226
H41.35262.26403.3226

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 176.866 C2 S1 H4 94.243
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability