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All results from a given calculation for NaH (sodium hydride)

using model chemistry: TPSSh/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 TPSSh/6-31+G**
 hartrees
Energy at 0K-162.843288
Energy at 298.15K-162.844027
HF Energy-162.843288
Nuclear repulsion energy3.070031
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 TPSSh/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 1173 1129 171.55      

Unscaled Zero Point Vibrational Energy (zpe) 586.5 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 564.5 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 TPSSh/6-31+G**
B
4.85671

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 0.158
H2 0.000 0.000 -1.738

Atom - Atom Distances (Å)
  Na1 H2
Na11.8961
H21.8961

picture of sodium hydride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability