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

using model chemistry: MP3=FULL/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 MP3=FULL/6-31G
 hartrees
Energy at 0K-490.557828
Energy at 298.15K-490.558311
HF Energy-490.290399
Nuclear repulsion energy76.104772
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=FULL/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' 2478 2478 16.09      
2 A' 2330 2330 3.29      
3 A' 965 965 21.21      
4 A' 637 637 3.82      
5 A' 314 314 4.32      
6 A" 344 344 1.35      

Unscaled Zero Point Vibrational Energy (zpe) 3533.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3533.6 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=FULL/6-31G
ABC
9.15390 0.17965 0.17619

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.071 -1.039 0.000
C2 0.000 0.740 0.000
N3 -0.024 1.914 0.000
H4 1.300 -1.216 0.000

Atom - Atom Distances (Å)
  S1 C2 N3 H4
S11.78052.95311.3816
C21.78051.17392.3484
N32.95311.17393.3982
H41.38162.34843.3982

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 176.539 C2 S1 H4 95.086
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability