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

using model chemistry: CID/cc-pCVTZ

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 CID/cc-pCVTZ
 hartrees
Energy at 0K-162.427875
Energy at 298.15K-162.428614
HF Energy-162.391702
Nuclear repulsion energy3.039592
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 CID/cc-pCVTZ
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 1155 1155 246.63      

Unscaled Zero Point Vibrational Energy (zpe) 577.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 577.3 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 CID/cc-pCVTZ
B
4.76088

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/cc-pCVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 0.160
H2 0.000 0.000 -1.755

Atom - Atom Distances (Å)
  Na1 H2
Na11.9150
H21.9150

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