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

using model chemistry: MP2/cc-pVTZ

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 MP2/cc-pVTZ
 hartrees
Energy at 0K-93.224971
Energy at 298.15K-93.224813
HF Energy-92.891384
Nuclear repulsion energy24.079423
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 MP2/cc-pVTZ
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 3838 3645 254.66      
2 Σ 2027 1924 26.49      
3 Π 502 477 131.78      
4 Π 502 477 131.78      

Unscaled Zero Point Vibrational Energy (zpe) 3434.2 cm-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 3260.8 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 MP2/cc-pVTZ
B
1.50048

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVTZ

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 1.426

Atom - Atom Distances (Å)
  C1 N2 H3
C11.17632.1694
N21.17630.9931
H32.16940.9931

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