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

using model chemistry: MP2/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-490.829488
Energy at 298.15K-490.830051
HF Energy-490.408820
Nuclear repulsion energy77.567201
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/cc-pVDZ
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' 2765 2634 2.72      
2 A' 2134 2032 0.82      
3 A' 970 924 8.80      
4 A' 704 670 0.05      
5 A' 325 310 3.84      
6 A" 368 351 0.71      

Unscaled Zero Point Vibrational Energy (zpe) 3632.8 cm-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 3460.3 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/cc-pVDZ
ABC
9.54568 0.18749 0.18388

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.073 -1.014 0.000
C2 0.000 0.698 0.000
N3 -0.016 1.887 0.000
H4 1.269 -1.167 0.000

Atom - Atom Distances (Å)
  S1 C2 N3 H4
S11.71342.90121.3506
C21.71341.18882.2561
N32.90121.18883.3132
H41.35062.25613.3132

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 176.823 C2 S1 H4 94.091
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability