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

using model chemistry: QCISD/6-311G*

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 QCISD/6-311G*
 hartrees
Energy at 0K-93.174207
Energy at 298.15K-93.173989
HF Energy-92.876261
Nuclear repulsion energy24.066845
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/6-311G*
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 3850 3686 213.39      
2 Σ 2075 1986 47.86      
3 Π 467 448 172.60      
3 Π 467 448 172.60      

Unscaled Zero Point Vibrational Energy (zpe) 3429.7 cm-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 3283.6 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/6-311G*
B
1.49916

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-311G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.743
N2 0.000 0.000 0.433
H3 0.000 0.000 1.431

Atom - Atom Distances (Å)
  C1 N2 H3
C11.17632.1742
N21.17630.9979
H32.17420.9979

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