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

using model chemistry: MP2=FULL/3-21G*

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=FULL/3-21G*
 hartrees
Energy at 0K-161.399850
Energy at 298.15K-161.400585
HF Energy-161.383506
Nuclear repulsion energy3.014528
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=FULL/3-21G*
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 1136 1077 184.35      

Unscaled Zero Point Vibrational Energy (zpe) 568.2 cm-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 538.6 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=FULL/3-21G*
B
4.68269

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/3-21G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 0.161
H2 0.000 0.000 -1.770

Atom - Atom Distances (Å)
  Na1 H2
Na11.9310
H21.9310

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