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

using model chemistry: QCISD(T)/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes Td 1A1
Energy calculated at QCISD(T)/aug-cc-pVTZ
 hartrees
Energy at 0K-8937.952976
Energy at 298.15K 
HF Energy-8937.059202
Nuclear repulsion energy1416.064208
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)/aug-cc-pVTZ
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 355 344        
2 E 207 200        
2 E 207 200        
3 T2 265 256        
3 T2 265 256        
3 T2 265 256        

Unscaled Zero Point Vibrational Energy (zpe) 781.5 cm-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 755.6 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)/aug-cc-pVTZ
ABC
0.03774 0.03774 0.03774

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/aug-cc-pVTZ

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.863 0.863 0.863
As2 -0.863 -0.863 0.863
As3 -0.863 0.863 -0.863
As4 0.863 -0.863 -0.863

Atom - Atom Distances (Å)
  As1 As2 As3 As4
As12.44172.44172.4417
As22.44172.44172.4417
As32.44172.44172.4417
As42.44172.44172.4417

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