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

using model chemistry: CCSD(T)=FULL/6-311+G(3df,2p)

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)=FULL/6-311+G(3df,2p)
 hartrees
Energy at 0K-491.218753
Energy at 298.15K-491.219354
HF Energy-490.450585
Nuclear repulsion energy78.611940
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)=FULL/6-311+G(3df,2p)
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' 2689 2689        
2 A' 2225 2225        
3 A' 987 987        
4 A' 702 702        
5 A' 332 332        
6 A" 394 394        

Unscaled Zero Point Vibrational Energy (zpe) 3664.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3664.4 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 CCSD(T)=FULL/6-311+G(3df,2p)
ABC
9.68952 0.19261 0.18886

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/6-311+G(3df,2p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.070 -1.001 0.000
C2 0.000 0.695 0.000
N3 -0.019 1.858 0.000
H4 1.261 -1.159 0.000

Atom - Atom Distances (Å)
  S1 C2 N3 H4
S11.69732.85981.3412
C21.69731.16372.2426
N32.85981.16373.2783
H41.34122.24263.2783

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