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

using model chemistry: MP4/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP4/6-311G**
 hartrees
Energy at 0K-490.902971
Energy at 298.15K-490.903498
HF Energy-490.426749
Nuclear repulsion energy77.901808
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 MP4/6-311G**
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' 2750 2667        
2 A' 2111 2047        
3 A' 993 962        
4 A' 687 666        
5 A' 310 300        
6 A" 353 343        

Unscaled Zero Point Vibrational Energy (zpe) 3601.6 cm-1
Scaled (by 0.9697) Zero Point Vibrational Energy (zpe) 3492.5 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 MP4/6-311G**
ABC
9.68207 0.18889 0.18528

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.069 -1.011 0.000
C2 0.000 0.699 0.000
N3 -0.022 1.878 0.000
H4 1.263 -1.157 0.000

Atom - Atom Distances (Å)
  S1 C2 N3 H4
S11.71112.88931.3403
C21.71111.17942.2442
N32.88931.17943.2951
H41.34032.24423.2951

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 176.624 C2 S1 H4 93.904
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability