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

using model chemistry: CISD/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes Td 1A1
Energy calculated at CISD/3-21G
 hartrees
Energy at 0K-8894.025565
Energy at 298.15K-8894.018528
HF Energy-8893.797073
Nuclear repulsion energy1318.122190
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 CISD/3-21G
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 320 302 0.00      
2 E 186 175 0.00      
2 E 186 175 0.00      
3 T2 240 226 0.11      
3 T2 240 226 0.11      
3 T2 240 226 0.11      

Unscaled Zero Point Vibrational Energy (zpe) 705.4 cm-1
Scaled (by 0.9413) Zero Point Vibrational Energy (zpe) 664.0 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 CISD/3-21G
ABC
0.03270 0.03270 0.03270

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/3-21G

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.927 0.927 0.927
As2 -0.927 -0.927 0.927
As3 -0.927 0.927 -0.927
As4 0.927 -0.927 -0.927

Atom - Atom Distances (Å)
  As1 As2 As3 As4
As12.62322.62322.6232
As22.62322.62322.6232
As32.62322.62322.6232
As42.62322.62322.6232

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