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

using model chemistry: MP2/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/6-31G**
 hartrees
Energy at 0K-490.797804
Energy at 298.15K-490.798329
HF Energy-490.382634
Nuclear repulsion energy78.043997
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 MP2/6-31G**
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' 2822 2643 0.11      
2 A' 2160 2023 1.28      
3 A' 1017 952 14.10      
4 A' 709 664 0.05      
5 A' 309 290 5.05      
6 A" 346 324 1.58      

Unscaled Zero Point Vibrational Energy (zpe) 3682.1 cm-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 3448.3 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 MP2/6-31G**
ABC
9.81436 0.18957 0.18598

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.069 -1.008 0.000
C2 0.000 0.693 0.000
N3 -0.022 1.877 0.000
H4 1.254 -1.166 0.000

Atom - Atom Distances (Å)
  S1 C2 N3 H4
S11.70252.88531.3327
C21.70251.18402.2424
N32.88531.18403.2993
H41.33272.24243.2993

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 176.625 C2 S1 H4 94.472
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability