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

using model chemistry: CCSD=FULL/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 CCSD=FULL/cc-pCVTZ
 hartrees
Energy at 0K-162.714221
Energy at 298.15K-162.714960
HF Energy-162.391664
Nuclear repulsion energy3.072437
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 CCSD=FULL/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 1159 1159 213.22      

Unscaled Zero Point Vibrational Energy (zpe) 579.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 579.7 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 CCSD=FULL/cc-pCVTZ
B
4.86433

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

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 -1.737

Atom - Atom Distances (Å)
  Na1 H2
Na11.8946
H21.8946

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