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All results from a given calculation for HNCS (Isothiocyanic acid)

using model chemistry: QCISD(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 QCISD(T)=FULL/6-311+G(3df,2p)
 hartrees
Energy at 0K-491.233435
Energy at 298.15K-491.234182
HF Energy-490.458307
Nuclear repulsion energy79.717000
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 QCISD(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' 3714 3714        
2 A' 2015 2015        
3 A' 875 875        
4 A' 633 633        
5 A' 455 455        
6 A" 489 489        

Unscaled Zero Point Vibrational Energy (zpe) 4090.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4090.6 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 QCISD(T)=FULL/6-311+G(3df,2p)
ABC
35.46997 0.19553 0.19446

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.158 1.691 0.000
C2 0.000 0.494 0.000
S3 0.038 -1.078 0.000
H4 0.503 2.447 0.000

Atom - Atom Distances (Å)
  N1 C2 S3 H4
N11.20742.77561.0044
C21.20741.57212.0170
S32.77561.57213.5555
H41.00442.01703.5555

picture of Isothiocyanic acid state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 S3 173.861 C2 N1 H4 131.322
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability