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

using model chemistry: CCSD=FULL/aug-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 CCSD=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-93.272054
Energy at 298.15K-93.271866
HF Energy-92.893996
Nuclear repulsion energy24.297504
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=FULL/aug-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 3875 3685 263.98      
2 Σ 2128 2024 63.49      
3 Π 483 459 130.05      
3 Π 483 459 130.05      

Unscaled Zero Point Vibrational Energy (zpe) 3484.2 cm-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 3313.5 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=FULL/aug-cc-pVTZ
B
1.52873

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/aug-cc-pVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.736
N2 0.000 0.000 0.428
H3 0.000 0.000 1.418

Atom - Atom Distances (Å)
  C1 N2 H3
C11.16442.1541
N21.16440.9897
H32.15410.9897

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