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

using model chemistry: QCISD(T)=FULL/6-31+G**

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)=FULL/6-31+G**
 hartrees
Energy at 0K-490.872807
Energy at 298.15K-490.873516
HF Energy-490.396115
Nuclear repulsion energy79.213545
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)=FULL/6-31+G**
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' 3741 3741        
2 A' 2011 2011        
3 A' 873 873        
4 A' 667 667        
5 A' 435 435        
6 A" 452 452        

Unscaled Zero Point Vibrational Energy (zpe) 4089.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4089.8 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 QCISD(T)=FULL/6-31+G**
ABC
33.69773 0.19318 0.19207

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.201 1.699 0.000
C2 0.000 0.495 0.000
S3 0.060 -1.083 0.000
H4 0.452 2.465 0.000

Atom - Atom Distances (Å)
  N1 C2 S3 H4
N11.21992.79401.0067
C21.21991.57972.0206
S32.79401.57973.5695
H41.00672.02063.5695

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 172.686 C2 N1 H4 130.070
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability