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

using model chemistry: MP3/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 MP3/Def2TZVPP
 hartrees
Energy at 0K-490.979601
Energy at 298.15K-490.980241
HF Energy-490.455881
Nuclear repulsion energy78.947005
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 MP3/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' 2751 2751 5.29      
2 A' 2375 2375 12.35      
3 A' 999 999 9.57      
4 A' 716 716 0.77      
5 A' 347 347 4.26      
6 A" 410 410 1.22      

Unscaled Zero Point Vibrational Energy (zpe) 3798.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3798.9 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 MP3/Def2TZVPP
ABC
9.76453 0.19406 0.19028

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.072 -0.998 0.000
C2 0.000 0.698 0.000
N3 -0.016 1.849 0.000
H4 1.255 -1.156 0.000

Atom - Atom Distances (Å)
  S1 C2 N3 H4
S11.69732.84721.3361
C21.69731.15102.2387
N32.84721.15103.2624
H41.33612.23873.2624

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 176.801 C2 S1 H4 94.375
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability