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

using model chemistry: QCISD(T)/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)/6-311+G(3df,2p)
 hartrees
Energy at 0K-491.021651
Energy at 298.15K-491.022398
HF Energy-490.457898
Nuclear repulsion energy79.547738
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)/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' 3695 3524        
2 A' 2001 1908        
3 A' 870 830        
4 A' 649 619        
5 A' 452 431        
6 A" 483 461        

Unscaled Zero Point Vibrational Energy (zpe) 4075.0 cm-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 3886.4 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 QCISD(T)/6-311+G(3df,2p)
ABC
34.11144 0.19478 0.19368

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.164 1.695 0.000
C2 0.000 0.495 0.000
S3 0.040 -1.080 0.000
H4 0.508 2.443 0.000

Atom - Atom Distances (Å)
  N1 C2 S3 H4
N11.21052.78191.0063
C21.21051.57572.0130
S32.78191.57573.5540
H41.00632.01303.5540

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 173.654 C2 N1 H4 130.260
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability