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All results from a given calculation for BeH (beryllium monohydride)

using model chemistry: QCISD(T)=FULL/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 2Σ
Energy calculated at QCISD(T)=FULL/6-31G*
 hartrees
Energy at 0K-15.180873
Energy at 298.15K-15.179923
HF Energy-15.147287
Nuclear repulsion energy1.560568
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(T)=FULL/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 2055 2055        

Unscaled Zero Point Vibrational Energy (zpe) 1027.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1027.4 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(T)=FULL/6-31G*
B
10.09618

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Be1 0.000 0.000 0.271
H2 0.000 0.000 -1.086

Atom - Atom Distances (Å)
  Be1 H2
Be11.3572
H21.3572

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