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

using model chemistry: QCISD(T)=FULL/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-491.223219
Energy at 298.15K-491.223978
HF Energy-490.461175
Nuclear repulsion energy79.734846
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/Def2TZVPP
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' 3693 3693        
2 A' 2016 2016        
3 A' 875 875        
4 A' 654 654        
5 A' 458 458        
6 A" 492 492        

Unscaled Zero Point Vibrational Energy (zpe) 4093.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4093.5 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/Def2TZVPP
ABC
33.69997 0.19572 0.19459

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.152 1.692 0.000
C2 0.000 0.494 0.000
S3 0.033 -1.077 0.000
H4 0.533 2.426 0.000

Atom - Atom Distances (Å)
  N1 C2 S3 H4
N11.20782.77601.0036
C21.20781.57202.0038
S32.77601.57203.5387
H41.00362.00383.5387

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 173.968 C2 N1 H4 129.712
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability