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

using model chemistry: MP4=FULL/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP4=FULL/3-21G
 hartrees
Energy at 0K-488.198022
Energy at 298.15K-488.198662
HF Energy-487.896366
Nuclear repulsion energy75.733529
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 MP4=FULL/3-21G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A' 2368 2318        
2 A' 2092 2047        
3 A' 965 944        
4 A' 615 602        
5 A' 393 385        
6 A" 423 414        

Unscaled Zero Point Vibrational Energy (zpe) 3427.5 cm-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 3354.9 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 MP4=FULL/3-21G
ABC
9.15050 0.17796 0.17456

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.090 -1.042 0.000
C2 0.000 0.738 0.000
N3 0.023 1.926 0.000
H4 1.279 -1.237 0.000

Atom - Atom Distances (Å)
  S1 C2 N3 H4
S11.78192.96971.3827
C21.78191.18812.3528
N32.96971.18813.4029
H41.38272.35283.4029

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 178.227 C2 S1 H4 95.220
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability