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

using model chemistry: MP4/6-311+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 MP4/6-311+G(3df,2p)
 hartrees
Energy at 0K-491.028433
Energy at 298.15K-491.029179
HF Energy-490.456762
Nuclear repulsion energy79.306768
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 MP4/6-311+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' 3687 3480        
2 A' 1969 1858        
3 A' 861 813        
4 A' 664 627        
5 A' 451 426        
6 A" 477 451        

Unscaled Zero Point Vibrational Energy (zpe) 4054.5 cm-1
Scaled (by 0.9438) Zero Point Vibrational Energy (zpe) 3826.6 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 MP4/6-311+G(3df,2p)
ABC
34.19147 0.19360 0.19251

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-311+G(3df,2p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.184 1.699 0.000
C2 0.000 0.494 0.000
S3 0.051 -1.082 0.000
H4 0.474 2.460 0.000

Atom - Atom Distances (Å)
  N1 C2 S3 H4
N11.21822.79081.0071
C21.21821.57752.0224
S32.79081.57753.5679
H41.00712.02243.5679

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 173.148 C2 N1 H4 130.456
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability