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

using model chemistry: CCSD(T)=FULL/aug-cc-pVTZ

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/aug-cc-pVTZ
 hartrees
Energy at 0K-491.107403
Energy at 298.15K-491.108116
HF Energy-490.464461
Nuclear repulsion energy79.706608
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/aug-cc-pVTZ
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' 3713 3578        
2 A' 2031 1958        
3 A' 873 841        
4 A' 593 571        
5 A' 446 430        
6 A" 483 465        

Unscaled Zero Point Vibrational Energy (zpe) 4068.9 cm-1
Scaled (by 0.9637) Zero Point Vibrational Energy (zpe) 3921.2 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/aug-cc-pVTZ
ABC
36.85314 0.19535 0.19432

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.161 1.689 0.000
C2 0.000 0.497 0.000
S3 0.040 -1.079 0.000
H4 0.483 2.457 0.000

Atom - Atom Distances (Å)
  N1 C2 S3 H4
N11.20342.77531.0020
C21.20341.57592.0188
S32.77531.57593.5631
H41.00202.01883.5631

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 173.778 C2 N1 H4 132.309
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability