return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: QCISD/6-31G**

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/6-31G**
 hartrees
Energy at 0K-93.148496
Energy at 298.15K-93.148256
HF Energy-92.857587
Nuclear repulsion energy23.958549
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/6-31G**
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 3894 3666 226.14      
2 Σ 2090 1967 44.29      
3 Π 455 428 160.14      
3 Π 455 428 160.14      

Unscaled Zero Point Vibrational Energy (zpe) 3446.7 cm-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 3244.8 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 QCISD/6-31G**
B
1.48467

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.747
N2 0.000 0.000 0.436
H3 0.000 0.000 1.433

Atom - Atom Distances (Å)
  C1 N2 H3
C11.18312.1799
N21.18310.9968
H32.17990.9968

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