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

using model chemistry: CID/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CID/cc-pVDZ
 hartrees
Energy at 0K-490.799738
Energy at 298.15K-490.800491
HF Energy-490.419951
Nuclear repulsion energy79.498197
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 CID/cc-pVDZ
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' 3785 3497 280.20      
2 A' 2110 1949 850.17      
3 A' 906 838 4.47      
4 A' 634 586 363.73      
5 A' 445 411 170.75      
6 A" 499 461 0.22      

Unscaled Zero Point Vibrational Energy (zpe) 4189.2 cm-1
Scaled (by 0.924) Zero Point Vibrational Energy (zpe) 3870.8 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 CID/cc-pVDZ
ABC
32.70080 0.19458 0.19343

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.136 1.698 0.000
C2 0.000 0.501 0.000
S3 0.024 -1.082 0.000
H4 0.571 2.417 0.000

Atom - Atom Distances (Å)
  N1 C2 S3 H4
N11.20432.78361.0085
C21.20431.58261.9995
S32.78361.58263.5412
H41.00851.99953.5412

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 174.394 C2 N1 H4 129.054
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability