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All results from a given calculation for GeSe (Germanium monoselenide)

using model chemistry: B3PW91/6-31+G**

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 B3PW91/6-31+G**
 hartrees
Energy at 0K-4474.384392
Energy at 298.15K 
HF Energy-4474.384392
Nuclear repulsion energy270.146883
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 B3PW91/6-31+G**
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 419 403 22.91      

Unscaled Zero Point Vibrational Energy (zpe) 209.7 cm-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 201.3 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 B3PW91/6-31+G**
B
0.09665

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31+G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 -1.098
Se2 0.000 0.000 1.033

Atom - Atom Distances (Å)
  Ge1 Se2
Ge12.1312
Se22.1312

picture of Germanium monoselenide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.292      
2 Se -0.292      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 -1.739 1.739
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -35.109 0.000 0.000
y 0.000 -35.109 0.000
z 0.000 0.000 -35.153
Traceless
 xyz
x 0.022 0.000 0.000
y 0.000 0.022 0.000
z 0.000 0.000 -0.044
Polar
3z2-r2-0.089
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.560 0.000 0.000
y 0.000 5.560 0.000
z 0.000 0.000 12.414


<r2> (average value of r2) Å2
<r2> 96.814
(<r2>)1/2 9.839