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

using model chemistry: MP3=FULL/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 MP3=FULL/6-31+G**
 hartrees
Energy at 0K-93.157198
Energy at 298.15K-93.157042
HF Energy-92.864514
Nuclear repulsion energy24.132986
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 MP3=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 Σ 3927 3659 280.47      
2 Σ 2172 2024 65.58      
3 Π 507 472 172.07      
3 Π 507 472 172.07      

Unscaled Zero Point Vibrational Energy (zpe) 3556.6 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 3313.3 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 MP3=FULL/6-31+G**
B
1.50737

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31+G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.740
N2 0.000 0.000 0.431
H3 0.000 0.000 1.426

Atom - Atom Distances (Å)
  C1 N2 H3
C11.17072.1665
N21.17070.9958
H32.16650.9958

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