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

using model chemistry: MP2/STO-3G

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/STO-3G
 hartrees
Energy at 0K-485.054715
Energy at 298.15K-485.055164
HF Energy-484.854130
Nuclear repulsion energy75.820395
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/STO-3G
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' 3069 2676 6.82      
2 A' 2118 1847 13.61      
3 A' 1130 985 14.83      
4 A' 713 621 0.09      
5 A' 337 294 4.31      
6 A" 345 301 1.42      

Unscaled Zero Point Vibrational Energy (zpe) 3855.6 cm-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 3361.7 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/STO-3G
ABC
9.46473 0.17861 0.17530

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.087 -1.038 0.000
C2 0.000 0.708 0.000
N3 0.020 1.936 0.000
H4 1.260 -1.182 0.000

Atom - Atom Distances (Å)
  S1 C2 N3 H4
S11.74882.97601.3548
C21.74881.22762.2717
N32.97601.22763.3554
H41.35482.27173.3554

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 178.057 C2 S1 H4 93.228
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability