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All results from a given calculation for As4 (Arsenic tetramer)

using model chemistry: MP2=FULL/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes Td 1A1
Energy calculated at MP2=FULL/6-31+G**
 hartrees
Energy at 0K-8928.712013
Energy at 298.15K-8928.705207
HF Energy-8928.127582
Nuclear repulsion energy1418.068436
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 MP2=FULL/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 A1 369 347 0.00      
2 E 208 195 0.00      
2 E 208 195 0.00      
3 T2 269 252 0.16      
3 T2 269 252 0.16      
3 T2 269 252 0.16      

Unscaled Zero Point Vibrational Energy (zpe) 795.2 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 746.8 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 MP2=FULL/6-31+G**
ABC
0.03785 0.03785 0.03785

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.862 0.862 0.862
As2 -0.862 -0.862 0.862
As3 -0.862 0.862 -0.862
As4 0.862 -0.862 -0.862

Atom - Atom Distances (Å)
  As1 As2 As3 As4
As12.43832.43832.4383
As22.43832.43832.4383
As32.43832.43832.4383
As42.43832.43832.4383

picture of Arsenic tetramer state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
As1 As2 As3 60.000 As1 As2 As4 60.000
As1 As3 As2 60.000 As1 As3 As4 60.000
As1 As4 As2 60.000 As1 As4 As3 60.000
As2 As1 As3 60.000 As2 As1 As4 60.000
As2 As3 As4 60.000 As2 As4 As3 60.000
As3 As1 As4 60.000 As3 As2 As4 60.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability