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

using model chemistry: CID/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CID/Def2TZVPP
 hartrees
Energy at 0K-490.916382
Energy at 298.15K-490.917061
HF Energy-490.456557
Nuclear repulsion energy79.224629
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 CID/Def2TZVPP
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' 2813 2813 5.55      
2 A' 2409 2409 13.21      
3 A' 1029 1029 10.20      
4 A' 727 727 1.24      
5 A' 361 361 5.07      
6 A" 426 426 1.89      

Unscaled Zero Point Vibrational Energy (zpe) 3882.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3882.5 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 CID/Def2TZVPP
ABC
9.87421 0.19529 0.19150

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.073 -0.995 0.000
C2 0.000 0.697 0.000
N3 -0.011 1.842 0.000
H4 1.246 -1.160 0.000

Atom - Atom Distances (Å)
  S1 C2 N3 H4
S11.69382.83741.3295
C21.69381.14452.2369
N32.83741.14453.2547
H41.32952.23693.2547

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 176.975 C2 S1 H4 94.672
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability