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All results from a given calculation for GaH (Gallium monohydride)

using model chemistry: B2PLYP=FULL/STO-3G

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 B2PLYP=FULL/STO-3G
 hartrees
Energy at 0K-1902.374093
Energy at 298.15K 
HF Energy-1902.337326
Nuclear repulsion energy11.584769
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 B2PLYP=FULL/STO-3G
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 1776 1776 36.33 83.47 0.40 0.57

Unscaled Zero Point Vibrational Energy (zpe) 888.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 888.2 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 B2PLYP=FULL/STO-3G
B
8.46379

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/STO-3G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ga1 0.000 0.000 0.044
H2 0.000 0.000 -1.372

Atom - Atom Distances (Å)
  Ga1 H2
Ga11.4160
H21.4160

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