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All results from a given calculation for HNC (hydrogen isocyanide)

using model chemistry: TPSSh/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 1Σ
Energy calculated at TPSSh/6-31+G**
 hartrees
Energy at 0K-93.408009
Energy at 298.15K-93.407820
HF Energy-93.408009
Nuclear repulsion energy24.008966
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 TPSSh/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 Σ 3809 3666 230.53      
2 Σ 2081 2002 73.43      
3 Π 485 467 166.76      
3 Π 485 467 166.76      

Unscaled Zero Point Vibrational Energy (zpe) 3430.0 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 3301.4 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 TPSSh/6-31+G**
B
1.49205

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/6-31+G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.744
N2 0.000 0.000 0.433
H3 0.000 0.000 1.431

Atom - Atom Distances (Å)
  C1 N2 H3
C11.17772.1757
N21.17770.9980
H32.17570.9980

picture of hydrogen isocyanide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.101      
2 N -0.231      
3 H 0.332      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 3.040 3.040
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.827 0.000 0.000
y 0.000 1.827 0.000
z 0.000 0.000 3.512


<r2> (average value of r2) Å2
<r2> 13.914
(<r2>)1/2 3.730