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

using model chemistry: MP2/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 MP2/Def2TZVPP
 hartrees
Energy at 0K-490.968767
Energy at 298.15K-490.969368
HF Energy-490.452041
Nuclear repulsion energy78.549935
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/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' 2759 2625 8.42      
2 A' 2142 2038 2.15      
3 A' 980 932 9.16      
4 A' 711 677 0.10      
5 A' 338 321 4.26      
6 A" 388 369 0.65      

Unscaled Zero Point Vibrational Energy (zpe) 3658.8 cm-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 3481.3 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/Def2TZVPP
ABC
9.75953 0.19235 0.18863

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.071 -1.001 0.000
C2 0.000 0.689 0.000
N3 -0.017 1.863 0.000
H4 1.256 -1.155 0.000

Atom - Atom Distances (Å)
  S1 C2 N3 H4
S11.69132.86431.3360
C21.69131.17422.2309
N32.86431.17423.2752
H41.33602.23093.2752

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 176.774 C2 S1 H4 94.208
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability