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

using model chemistry: CCSD(T)=FULL/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 CCSD(T)=FULL/cc-pVDZ
 hartrees
Energy at 0K-490.884103
Energy at 298.15K-490.884842
HF Energy-490.417600
Nuclear repulsion energy78.726096
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/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' 3660 3526        
2 A' 2007 1933        
3 A' 871 839        
4 A' 692 667        
5 A' 435 419        
6 A" 466 449        

Unscaled Zero Point Vibrational Energy (zpe) 4065.9 cm-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 3916.3 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/cc-pVDZ
ABC
29.28084 0.19111 0.18988

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.178 1.714 0.000
C2 0.000 0.502 0.000
S3 0.043 -1.090 0.000
H4 0.550 2.424 0.000

Atom - Atom Distances (Å)
  N1 C2 S3 H4
N11.22512.81281.0171
C21.22511.59261.9995
S32.81281.59263.5506
H41.01711.99953.5506

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 173.213 C2 N1 H4 125.938
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability