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

using model chemistry: CCD/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCD/6-311G**
 hartrees
Energy at 0K-490.873086
Energy at 298.15K-490.873668
HF Energy-490.430426
Nuclear repulsion energy78.425240
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 CCD/6-311G**
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' 2769 2645 0.14      
2 A' 2316 2212 5.03      
3 A' 1018 972 13.02      
4 A' 704 672 0.55      
5 A' 327 313 3.89      
6 A" 374 357 1.39      

Unscaled Zero Point Vibrational Energy (zpe) 3753.5 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 3584.9 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 CCD/6-311G**
ABC
9.71694 0.19134 0.18764

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.072 -1.006 0.000
C2 0.000 0.702 0.000
N3 -0.016 1.862 0.000
H4 1.258 -1.154 0.000

Atom - Atom Distances (Å)
  S1 C2 N3 H4
S11.70922.86791.3382
C21.70921.15992.2420
N32.86791.15993.2736
H41.33822.24203.2736

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 176.805 C2 S1 H4 93.945
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability