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

using model chemistry: CCSD(T)/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCSD(T)/aug-cc-pVDZ
 hartrees
Energy at 0K-490.893450
Energy at 298.15K-490.893988
HF Energy-490.417128
Nuclear repulsion energy77.289472
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 CCSD(T)/aug-cc-pVDZ
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' 2677 2577        
2 A' 2186 2104        
3 A' 963 927        
4 A' 678 652        
5 A' 311 300        
6 A" 369 355        

Unscaled Zero Point Vibrational Energy (zpe) 3591.3 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 3456.6 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 CCSD(T)/aug-cc-pVDZ
ABC
9.44854 0.18597 0.18239

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.070 -1.019 0.000
C2 0.000 0.709 0.000
N3 -0.024 1.890 0.000
H4 1.279 -1.178 0.000

Atom - Atom Distances (Å)
  S1 C2 N3 H4
S11.72902.90991.3580
C21.72901.18212.2791
N32.90991.18213.3333
H41.35802.27913.3333

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 176.540 C2 S1 H4 94.403
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability