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

using model chemistry: MP3=FULL/6-31G(2df,p)

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(2df,p)
 hartrees
Energy at 0K-490.940775
Energy at 298.15K-490.941469
HF Energy-490.402838
Nuclear repulsion energy79.057843
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(2df,p)
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' 2770 2770 5.27      
2 A' 2403 2403 12.15      
3 A' 1009 1009 8.92      
4 A' 730 730 0.55      
5 A' 372 372 5.46      
6 A" 435 435 2.17      

Unscaled Zero Point Vibrational Energy (zpe) 3859.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3859.4 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(2df,p)
ABC
9.76015 0.19477 0.19096

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.077 -0.995 0.000
C2 0.000 0.694 0.000
N3 -0.002 1.846 0.000
H4 1.250 -1.166 0.000

Atom - Atom Distances (Å)
  S1 C2 N3 H4
S11.69132.84271.3376
C21.69131.15222.2409
N32.84271.15223.2621
H41.33762.24093.2621

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 177.280 C2 S1 H4 94.717
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability